4tyt

Crystal Structure of BcII metallo-beta-lactamase in complex with ML302F

Method: X-RAY DIFFRACTION D_max: 50.3 Å Quality: REASONABLE

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Beta-lactamase 2

Bacillus cereus

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 31–257	Fragment：UNP residues 31-257	ZN ZINC ION × 2 S3C (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；0.2 M A.S., 0.1M BIS-TRIS, 25% PEG 3350	Resolution 1.80 Å R-free 0.201

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 4TYT	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1BC2 ZN-DEPENDENT METALLO-BETA-LACTAMASE FROM BACILLUS CEREUS Deposited 1997-04-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 31–257（227 aa） Chain B 31–257（227 aa）	Not recorded	ZN ZINC ION × 4 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；HANGING DROP METHOD. PROTEIN WAS DISSOLVED IN 10MM TRIS PH7, 1MM ZINC SULPHATE. WELL SOLUTION CONTAINED 100MM TRIS-HCL PH4.5, 75% AMMONIUM SULPHATE. 6UL DROPS WERE MADE WITH 3UL PROTEIN SOLUTION 50% DILUTED (WATER) WELL SOLUTION., vapor diffusion - hanging drop	Resolution 1.90 Å R-free 0.279
1BMC STRUCTURE OF A ZINC METALLO-BETA-LACTAMASE FROM BACILLUS CEREUS Deposited 1995-06-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 37–257（221 aa）	Not recorded	ZN ZINC ION × 1	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.50 Å R-free 0.330
1BVT METALLO-BETA-LACTAMASE FROM BACILLUS CEREUS 569/H/9 Deposited 1998-09-18	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Not recorded	ZN ZINC ION × 2 BCT BICARBONATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.6；SEE IN ACTA CRYSTALLOG PAPER, pH 5.6	Resolution 1.85 Å R-free 0.269
1DXK Metallo-beta-lactamase from Bacillus cereus 569/H/9 C168S mutant Deposited 2000-01-10	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Mutation：YES	ZN ZINC ION × 1 BCT BICARBONATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.6；pH 5.60	Resolution 1.85 Å R-free 0.261
1MQO Metallo-beta-lactamase BcII Cd substituted from Bacillus cereus at 1.35 angstroms resolution Deposited 2002-09-17	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Not recorded	CD CADMIUM ION × 3 CIT CITRIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；281.15 K；13%PEG 8K, 10mM sodium citrate, 100 microM DTT, 100mM MES buffer 4.9, and 1mM CdSO4, VAPOR DIFFUSION, HANGING DROP, temperature 281.15K	Resolution 1.35 Å R-free 0.248
2BC2 METALLO BETA-LACTAMASE II FROM BACILLUS CEREUS 569/H/9 AT PH 6.0, TRIGONAL CRYSTAL FORM Deposited 1997-09-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZN ZINC ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 1.70 Å R-free 0.251
2BC2 METALLO BETA-LACTAMASE II FROM BACILLUS CEREUS 569/H/9 AT PH 6.0, TRIGONAL CRYSTAL FORM Deposited 1997-09-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–257（227 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZN ZINC ION × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 1.70 Å R-free 0.251
2BC2 METALLO BETA-LACTAMASE II FROM BACILLUS CEREUS 569/H/9 AT PH 6.0, TRIGONAL CRYSTAL FORM Deposited 1997-09-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain B 31–257（227 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZN ZINC ION × 2 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 1.70 Å R-free 0.251
2BFK Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH7 using 20mM ZnSO4 in buffer. 1mM DTT was used as a reducing agent Deposited 2004-12-07	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–49（19 aa） Chain A 50–67（18 aa） Chain A 68–102（35 aa） Chain A 103–108（6 aa） Chain A 109–131（23 aa） Chain A 132–149（18 aa） Chain A 150–188（39 aa） Chain A 189–191（3 aa） Chain A 192–242（51 aa） Chain A 243–257（15 aa）	Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES	AZI AZIDE ION × 1 GOL GLYCEROL × 10 ZN ZINC ION × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., pH 7.00	Resolution 2.00 Å R-free 0.208
2BFK Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH7 using 20mM ZnSO4 in buffer. 1mM DTT was used as a reducing agent Deposited 2004-12-07	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–49（19 aa） Chain B 50–67（18 aa） Chain B 68–102（35 aa） Chain B 103–108（6 aa） Chain B 109–131（23 aa） Chain B 132–149（18 aa） Chain B 150–188（39 aa） Chain B 189–191（3 aa） Chain B 192–242（51 aa） Chain B 243–257（15 aa）	Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES	AZI AZIDE ION × 1 GOL GLYCEROL × 6 ZN ZINC ION × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., pH 7.00	Resolution 2.00 Å R-free 0.208
2BFL Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH5 using 20mM ZnSO4 in buffer. 1mM DTT was used as a reducing agent. Deposited 2004-12-08	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Mutation：YES	GOL GLYCEROL × 4 ZN ZINC ION × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., pH 5.00	Resolution 1.80 Å R-free 0.202
2BFL Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH5 using 20mM ZnSO4 in buffer. 1mM DTT was used as a reducing agent. Deposited 2004-12-08	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–257（227 aa）	Mutation：YES	GOL GLYCEROL × 6 ZN ZINC ION × 2 SO4 SULFATE ION × 3 AZI AZIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., pH 5.00	Resolution 1.80 Å R-free 0.202
2BFZ Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH4.5 using 20mM ZnSO4 in buffer. 1mM DTT was used as a reducing agent. Cys221 is oxidized. Deposited 2004-12-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–227（227 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 4 ZN ZINC ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., PH 4.50	Resolution 2.30 Å R-free 0.239
2BFZ Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH4.5 using 20mM ZnSO4 in buffer. 1mM DTT was used as a reducing agent. Cys221 is oxidized. Deposited 2004-12-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–227（227 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 5 ZN ZINC ION × 1 SO4 SULFATE ION × 3 AZI AZIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., PH 4.50	Resolution 2.30 Å R-free 0.239
2BG2 Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH4.5 using 20mM ZnSO4 in the buffer. 1mM DTT and 1mM TCEP- HCl were used as reducing agents. Cys221 is reduced. Deposited 2004-12-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–49（19 aa） Chain A 50–64（15 aa） Chain A 65–66（2 aa） Chain A 67–67（1 aa） Chain A 68–102（35 aa） Chain A 103–108（6 aa） Chain A 109–131（23 aa） Chain A 132–149（18 aa） Chain A 150–188（39 aa） Chain A 189–191（3 aa） Chain A 192–242（51 aa） Chain A 243–257（15 aa）	Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES	GOL GLYCEROL × 10 ZN ZINC ION × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., pH 4.50	Resolution 2.40 Å R-free 0.224
2BG2 Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH4.5 using 20mM ZnSO4 in the buffer. 1mM DTT and 1mM TCEP- HCl were used as reducing agents. Cys221 is reduced. Deposited 2004-12-16	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–49（19 aa） Chain B 50–64（15 aa） Chain B 65–66（2 aa） Chain B 67–67（1 aa） Chain B 68–102（35 aa） Chain B 103–108（6 aa） Chain B 109–131（23 aa） Chain B 132–149（18 aa） Chain B 150–188（39 aa） Chain B 189–191（3 aa） Chain B 192–242（51 aa） Chain B 243–257（15 aa）	Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES	GOL GLYCEROL × 11 ZN ZINC ION × 2 SO4 SULFATE ION × 5 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., pH 4.50	Resolution 2.40 Å R-free 0.224
2BG6 Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH5 using 20 Micromolar ZnSO4 in the buffer. 1mM DTT was used as a reducing agent. Cys221 is oxidized. Deposited 2004-12-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–49（19 aa） Chain A 50–64（15 aa） Chain A 65–66（2 aa） Chain A 67–67（1 aa） Chain A 68–102（35 aa） Chain A 103–108（6 aa） Chain A 109–131（23 aa） Chain A 132–149（18 aa） Chain A 150–188（39 aa） Chain A 189–191（3 aa） Chain A 192–242（51 aa） Chain A 243–257（15 aa）	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 10 ZN ZINC ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., pH 5.00	Resolution 2.30 Å R-free 0.223
2BG6 Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH5 using 20 Micromolar ZnSO4 in the buffer. 1mM DTT was used as a reducing agent. Cys221 is oxidized. Deposited 2004-12-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–49（19 aa） Chain B 50–64（15 aa） Chain B 65–66（2 aa） Chain B 67–67（1 aa） Chain B 68–102（35 aa） Chain B 103–108（6 aa） Chain B 109–131（23 aa） Chain B 132–149（18 aa） Chain B 150–188（39 aa） Chain B 189–191（3 aa） Chain B 192–242（51 aa） Chain B 243–257（15 aa）	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 6 ZN ZINC ION × 1 SO4 SULFATE ION × 5 AZI AZIDE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., pH 5.00	Resolution 2.30 Å R-free 0.223
2BG7 Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH4.5 using 20 Micromolar ZnSO4 in the buffer. 1mM DTT was used as a reducing agent. Cys221 is oxidized. Deposited 2004-12-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–49（19 aa） Chain A 50–64（15 aa） Chain A 65–66（2 aa） Chain A 67–67（1 aa） Chain A 68–102（35 aa） Chain A 103–108（6 aa） Chain A 109–131（23 aa） Chain A 132–149（18 aa） Chain A 150–188（39 aa） Chain A 189–191（3 aa） Chain A 192–242（51 aa） Chain A 243–257（15 aa）	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 6 ZN ZINC ION × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., PH 4.50	Resolution 2.10 Å R-free 0.222
2BG7 Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH4.5 using 20 Micromolar ZnSO4 in the buffer. 1mM DTT was used as a reducing agent. Cys221 is oxidized. Deposited 2004-12-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–49（19 aa） Chain B 50–64（15 aa） Chain B 65–66（2 aa） Chain B 67–67（1 aa） Chain B 68–102（35 aa） Chain B 103–108（6 aa） Chain B 109–131（23 aa） Chain B 132–149（18 aa） Chain B 150–188（39 aa） Chain B 189–191（3 aa） Chain B 192–242（51 aa） Chain B 243–257（15 aa）	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 6 ZN ZINC ION × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., PH 4.50	Resolution 2.10 Å R-free 0.222
2BG8 Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH4.5 using 20 Micromolar ZnSO4 in the buffer. 1mM DTT and 1mM TCEP-HCl were used as reducing agents. Deposited 2004-12-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–49（19 aa） Chain A 50–64（15 aa） Chain A 65–66（2 aa） Chain A 67–67（1 aa） Chain A 68–102（35 aa） Chain A 103–108（6 aa） Chain A 109–131（23 aa） Chain A 132–149（18 aa） Chain A 150–188（39 aa） Chain A 189–191（3 aa） Chain A 192–242（51 aa） Chain A 243–257（15 aa）	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	GOL GLYCEROL × 7 ZN ZINC ION × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., PH 4.50	Resolution 2.50 Å R-free 0.237
2BG8 Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH4.5 using 20 Micromolar ZnSO4 in the buffer. 1mM DTT and 1mM TCEP-HCl were used as reducing agents. Deposited 2004-12-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–49（19 aa） Chain B 50–64（15 aa） Chain B 65–66（2 aa） Chain B 67–67（1 aa） Chain B 68–102（35 aa） Chain B 103–108（6 aa） Chain B 109–131（23 aa） Chain B 132–149（18 aa） Chain B 150–188（39 aa） Chain B 189–191（3 aa） Chain B 192–242（51 aa） Chain B 243–257（15 aa）	Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES	GOL GLYCEROL × 5 ZN ZINC ION × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.5；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., PH 4.50	Resolution 2.50 Å R-free 0.237
2BGA Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH7 using 20 Micromolar ZnSO4 in the buffer. 1mM DTT was used as a reducing agent. Cys221 is oxidized. Deposited 2004-12-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–49（19 aa） Chain A 50–64（15 aa） Chain A 65–66（2 aa） Chain A 67–67（1 aa） Chain A 68–102（35 aa） Chain A 103–108（6 aa） Chain A 109–131（23 aa） Chain A 132–149（18 aa） Chain A 150–188（39 aa） Chain A 189–191（3 aa） Chain A 192–242（51 aa） Chain A 243–257（15 aa）	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	AZI AZIDE ION × 3 GOL GLYCEROL × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., pH 7.00	Resolution 2.70 Å R-free 0.247
2BGA Bacillus cereus metallo-beta-lactamase (BcII) Arg (121) Cys mutant. Solved at pH7 using 20 Micromolar ZnSO4 in the buffer. 1mM DTT was used as a reducing agent. Cys221 is oxidized. Deposited 2004-12-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–49（19 aa） Chain B 50–64（15 aa） Chain B 65–66（2 aa） Chain B 67–67（1 aa） Chain B 68–102（35 aa） Chain B 103–108（6 aa） Chain B 109–131（23 aa） Chain B 132–149（18 aa） Chain B 150–188（39 aa） Chain B 189–191（3 aa） Chain B 192–242（51 aa） Chain B 243–257（15 aa）	Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF)	AZI AZIDE ION × 1 GOL GLYCEROL × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；PROTEIN WAS CRYSTALLISED USING HANGING DROP VAPOR DIFFUSION. RESERVOIR SOLUTION CONTAINED 100MM TRIS AT PH4.5-5, 70-75% AMMONIUM SULPHATE, 1MM DTT OR 1MM DTT AND 1MM TCEP-HCL, 2MM ZNSO4 AND 0.1% AZIDE. PROTEIN CONCENTRATION OF 2.7 MG/ML. DROPS WERE KEPT AT 291K AND WERE STREAK SEEDED FROM A WILD TYPE CRYSTAL AFTER 1 DAY., pH 7.00	Resolution 2.70 Å R-free 0.247
2M5C Solution Structure of the Bacillus cereus Metallo-Beta-Lactamase BcII Deposited 2013-02-20	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Not recorded	ZN ZINC ION × 2	SOLUTION NMR NMR measurement conditions pH 6.4；308 K；Ionic strength (raw mmCIF value) 120；Pressure ambient NMR sample composition 1 mM [U-99% 15N] BcII-1, 20 mM MES-2, 0.2 mM Zinc Chloride-3, 100 mM sodium chloride-4, 90% H2O/10% D2O \| 90% H2O/10% D2O NMR sample composition 1 mM [U-99% 13C; U-99% 15N] BcII-5, 20 mM MES-6, 0.2 mM Zinc Chloride-7, 100 mM sodium chloride-8, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
2M5D Solution Structure of the Bacillus cereus Metallo-Beta-Lactamase BcII in Complex with R-Thiomandelic Acid Deposited 2013-02-20	Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Not recorded	ZN ZINC ION × 2 RTD (2R)-phenyl(sulfanyl)ethanoic acid × 1	SOLUTION NMR NMR measurement conditions pH 6.4；308 K；Ionic strength (raw mmCIF value) 120；Pressure ambient NMR sample composition 1 mM [U-99% 15N] BcII-1, 1 mM R-Thiomandelic Acid-2, 20 mM MES-3, 100 mM sodium chloride-4, 90% H2O/10% D2O \| 90% H2O/10% D2O NMR sample composition 1 mM [U-99% 13C; U-99% 15N] BcII-5, 1 mM R-Thiomandelic Acid-6, 20 mM MES-7, 100 mM sodium chloride-8, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
2NXA Structure of Zn-dependent Metallo-Beta-Lactamase from Bacillus Cereus R121H, C221D Double Mutant Deposited 2006-11-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 37–257（221 aa）	Mutation：y	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；295 K；0.1 M sodium cacodylate, pH 5.4, 60 mM sodium tartrate, 18% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.29 Å R-free 0.256
2NYP Structure of beta-lactamase II from Bacillus cereus. R121H, C221D doble mutant with two zinc ions. Deposited 2006-11-21	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 37–257（221 aa）	Mutation：y	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；295 K；0.1 M sodium cacodylate,60 mM sodium tartrate, 18% PEG 3350, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.84 Å R-free 0.241
2NZE Structure of beta-lactamase II from Bacillus cereus. R121H, C221S double mutant. Space group P3121. Deposited 2006-11-23	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–257（222 aa）	Mutation：yes	ZN ZINC ION × 1 SO4 SULFATE ION × 3 ACY ACETIC ACID × 4 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；295 K；0.1 M sodium acetate, 2.8 M ammonium sulfate, pH 4.9, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.80 Å R-free 0.217
2NZE Structure of beta-lactamase II from Bacillus cereus. R121H, C221S double mutant. Space group P3121. Deposited 2006-11-23	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 36–257（222 aa）	Mutation：yes	ZN ZINC ION × 1 SO4 SULFATE ION × 3 ACY ACETIC ACID × 4 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；295 K；0.1 M sodium acetate, 2.8 M ammonium sulfate, pH 4.9, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.80 Å R-free 0.217
2NZE Structure of beta-lactamase II from Bacillus cereus. R121H, C221S double mutant. Space group P3121. Deposited 2006-11-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain B 36–257（222 aa）	Mutation：yes	ZN ZINC ION × 2 SO4 SULFATE ION × 6 ACY ACETIC ACID × 8 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；295 K；0.1 M sodium acetate, 2.8 M ammonium sulfate, pH 4.9, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.80 Å R-free 0.217
2NZF Structure of beta-lactamase II from Bacillus cereus. R121H, C221S double mutant. Space group C2. Deposited 2006-11-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 37–257（221 aa）	Not recorded	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；295 K；0.1 M sodium cacodylate, 60 mM sodium tartrate, 18% PEG 3350, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.28 Å R-free 0.238
2UYX metallo-beta-lactamase (1BC2) single point mutant D120S Deposited 2007-04-20	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–49（20 aa） Fragment：RESIDUES 30-257 Chain A 50–67（18 aa） Fragment：RESIDUES 30-257 Chain A 68–102（35 aa） Fragment：RESIDUES 30-257 Chain A 103–108（6 aa） Fragment：RESIDUES 30-257 Chain A 109–131（23 aa） Fragment：RESIDUES 30-257 Chain A 132–149（18 aa） Fragment：RESIDUES 30-257 Chain A 150–188（39 aa） Fragment：RESIDUES 30-257 Chain A 189–191（3 aa） Fragment：RESIDUES 30-257 Chain A 192–242（51 aa） Fragment：RESIDUES 30-257 Chain A 243–257（15 aa） Fragment：RESIDUES 30-257	Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES Mutation：YES	GOL GLYCEROL × 4 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.5；19% PEG 3350, 0.1M NA CACODYLATE PH 5.5, 0.1M NA TARTRATE, 25% GLYCEROL ADDED AS CRYOPROTECTANT	Resolution 1.95 Å R-free 0.221
3BC2 METALLO BETA-LACTAMASE II FROM BACILLUS CEREUS 569/H/9 AT PH 6.0, MONOCLINIC CRYSTAL FORM Deposited 1997-09-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 1.70 Å R-free 0.241
3FCZ Adaptive protein evolution grants organismal fitness by improving catalysis and flexibility Deposited 2008-11-24	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–247（212 aa）	Mutation：N70S, V112A, L250S, G262S	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；24% PEG 3350, 0.1M sodium tartrate, 1mM DTT, 1mM zinc acetate, 0.1M sodium cacodylate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.80 Å R-free 0.258
3FCZ Adaptive protein evolution grants organismal fitness by improving catalysis and flexibility Deposited 2008-11-24	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 36–247（212 aa）	Mutation：N70S, V112A, L250S, G262S	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；24% PEG 3350, 0.1M sodium tartrate, 1mM DTT, 1mM zinc acetate, 0.1M sodium cacodylate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.80 Å R-free 0.258
3I0V Bacillus cereus metallo-beta-lactamase: apo form Deposited 2009-06-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；0.1 M Sodium cacodylate, 0.1 M Sodium tartrate, 18% PEG 3350. Soak at pH 5 to remove Zn(II), Vapor diffusion, hanging drop, temperature 293K	Resolution 1.60 Å R-free 0.205
3I11 Cobalt-substituted metallo-beta-lactamase from Bacillus cereus Deposited 2009-06-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Not recorded	CO COBALT (II) ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；0.1 M Sodium cacodylate, 0.1 M Sodium tartrate, 18% PEG 3350. Crystals of the apo-protein were soaked in 1 mM CoSO4, pH 5.8, Vapor diffusion, hanging drop, temperature 293K	Resolution 1.45 Å R-free 0.204
3I13 Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 5.8 Deposited 2009-06-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Not recorded	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；0.1 M Sodium cacodylate, 0.1 M Sodium tartrate, 18% PEG 3350, 1 mM ZnSO4, 1 mM DTT, pH 5.8, Vapor diffusion, hanging drop, temperature 293K	Resolution 1.74 Å R-free 0.217
3I14 Cobalt-substituted metallo-beta-lactamase from Bacillus cereus: residue Cys168 partially oxidized Deposited 2009-06-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CO COBALT (II) ION × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；0.1 M Sodium cacodylate, 0.1 M Sodium tartrate, 18% PEG 3350, 1 mM CoSO4, 1 mM DTT, pH 5.8, Vapor diffusion, hanging drop, temperature 293K	Resolution 1.55 Å R-free 0.191
3I15 Cobalt-substituted metallo-beta-lactamase from Bacillus cereus: residue Cys168 fully oxidized Deposited 2009-06-25	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CO COBALT (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；293 K；0.1 M Sodium cacodylate, 0.1 M Sodium tartrate, 18% PEG 3350, 40 mM CoSO4, 1 mM DTT, pH 5.8, Vapor diffusion, hanging drop, temperature 293K	Resolution 1.55 Å R-free 0.186
3KNR Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 1 mM Zn(II) Deposited 2009-11-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Mutation：C168D	ZN ZINC ION × 2 SO4 SULFATE ION × 1 ACY ACETIC ACID × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1 M Sodium Acetate, 2.8 M Ammonium Sulfate, 1 mM Zinc Sulfate, pH 4.9, Vapor diffusion, hanging drop., temperature 293K	Resolution 1.71 Å R-free 0.210
3KNR Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 1 mM Zn(II) Deposited 2009-11-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–257（227 aa）	Mutation：C168D	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1 M Sodium Acetate, 2.8 M Ammonium Sulfate, 1 mM Zinc Sulfate, pH 4.9, Vapor diffusion, hanging drop., temperature 293K	Resolution 1.71 Å R-free 0.210
3KNR Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 1 mM Zn(II) Deposited 2009-11-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 31–257（227 aa）	Mutation：C168D	ZN ZINC ION × 2 SO4 SULFATE ION × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1 M Sodium Acetate, 2.8 M Ammonium Sulfate, 1 mM Zinc Sulfate, pH 4.9, Vapor diffusion, hanging drop., temperature 293K	Resolution 1.71 Å R-free 0.210
3KNR Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 1 mM Zn(II) Deposited 2009-11-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 31–257（227 aa）	Mutation：C168D	ZN ZINC ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1 M Sodium Acetate, 2.8 M Ammonium Sulfate, 1 mM Zinc Sulfate, pH 4.9, Vapor diffusion, hanging drop., temperature 293K	Resolution 1.71 Å R-free 0.210
3KNS Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 20 mM Zn(II) Deposited 2009-11-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Mutation：C168D	ZN ZINC ION × 2 SO4 SULFATE ION × 3 ACY ACETIC ACID × 1 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1 M Sodium Acetate, 2.8 M Ammonium Sulfate, 20 mM Zinc Sulfate, pH 4.9, Vapor diffusion, hanging drop., temperature 293K	Resolution 1.58 Å R-free 0.194
3KNS Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 20 mM Zn(II) Deposited 2009-11-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 31–257（227 aa）	Mutation：C168D	ZN ZINC ION × 2 SO4 SULFATE ION × 1 ACY ACETIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1 M Sodium Acetate, 2.8 M Ammonium Sulfate, 20 mM Zinc Sulfate, pH 4.9, Vapor diffusion, hanging drop., temperature 293K	Resolution 1.58 Å R-free 0.194
3KNS Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 20 mM Zn(II) Deposited 2009-11-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 31–257（227 aa）	Mutation：C168D	ZN ZINC ION × 2 ACY ACETIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1 M Sodium Acetate, 2.8 M Ammonium Sulfate, 20 mM Zinc Sulfate, pH 4.9, Vapor diffusion, hanging drop., temperature 293K	Resolution 1.58 Å R-free 0.194
3KNS Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 20 mM Zn(II) Deposited 2009-11-12	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 31–257（227 aa）	Mutation：C168D	ZN ZINC ION × 2 SO4 SULFATE ION × 1 ACY ACETIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1 M Sodium Acetate, 2.8 M Ammonium Sulfate, 20 mM Zinc Sulfate, pH 4.9, Vapor diffusion, hanging drop., temperature 293K	Resolution 1.58 Å R-free 0.194
4C09 Crystal structure of the metallo-beta-lactamase BCII Deposited 2013-07-31	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa） Fragment：RESIDUES 31-257	Not recorded	GOL GLYCEROL × 2 SO4 SULFATE ION × 1 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.5；0.2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, 25 % W/V PEG 3350 PH 5.5, 1 MM TCEP.	Resolution 1.20 Å R-free 0.139
4C1C Crystal structure of the metallo-beta-lactamase BCII with D-captopril Deposited 2013-08-12	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa） Fragment：RESIDUES 31-257	Not recorded	GOL GLYCEROL × 2 SO4 SULFATE ION × 1 MCO 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID × 1 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.5；0.2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, 25 % W/V PEG 3350, PH 5.5, 1 MM TCEP.	Resolution 1.18 Å R-free 0.136
4C1H Crystal structure of the metallo-beta-lactamase BCII with L-captopril Deposited 2013-08-12	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa） Fragment：RESIDUES 31-257	Not recorded	GOL GLYCEROL × 2 SO4 SULFATE ION × 1 X8Z L-CAPTOPRIL × 1 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.5；0.2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, 25 % W/V PEG 3350, PH 5.5, 1 MM TCEP.	Resolution 1.10 Å R-free 0.139
4NQ4 Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 Deposited 2013-11-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–257（222 aa） Fragment：UNP residues 36-257	Not recorded	ZN ZINC ION × 2 K POTASSIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；20% PEG3350, 180mM K2SO4, protein at 15mg/ml in 10mM Tris-HCl pH7, 50mM NaCl, 1mM DTT, 1mM Zn2SO4, vapor diffusion, hanging drop, temperature 298K	Resolution 1.67 Å R-free 0.300
4NQ5 Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 complexed with compound CS319 Deposited 2013-11-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–257（222 aa） Fragment：UNP residues 36-257	Not recorded	ZN ZINC ION × 2 3C7 (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid × 1 K POTASSIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；20% PEG3350, 180mM K2SO4, protein at 15mg/ml in 10mM Tris-HCl pH7, 50mM NaCl, 1mM DTT, 1mM Zn2SO4, vapor diffusion, hanging drop, temperature 298K	Resolution 2.29 Å R-free 0.254
4NQ6 Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 complexed with compound L-CS319 Deposited 2013-11-23	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–257（222 aa） Fragment：UNP residues 36-257	Not recorded	ZN ZINC ION × 2 K POTASSIUM ION × 1 3R9 (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；20% PEG3350, 180mM K2SO4, protein at 15mg/ml in 10mM Tris-HCl pH7, 50mM NaCl, 1mM DTT, 1mM Zn2SO4, vapor diffusion, hanging drop, temperature 298K	Resolution 1.80 Å R-free 0.244
5FQA Crystal Structure of Bacillus cereus Metallo-Beta-Lactamase II Deposited 2015-12-08	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa） Fragment：UNP RESIDUES 31-257	Non-standard monomer：Yes (specific site not provided by mmCIF)	FE FE (III) ION × 2 GOL GLYCEROL × 1 SO4 SULFATE ION × 1 OH HYDROXIDE ION × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5.5；0.2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, 25 % W/V PEG 3350 PH 5.5, 1 MM TCEP	Resolution 1.10 Å R-free 0.140
5FQB Crystal Structure of Bacillus cereus Metallo-Beta-Lactamase with 2C Deposited 2015-12-08	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa） Fragment：UNP RESIDUES 31-257	Not recorded	ZN ZINC ION × 2 OK3 (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；0.2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, 25 % W/V PEG 3350 PH 5.5, 1 MM TCEP.	Resolution 1.90 Å R-free 0.181
5JMX Crystal Structure of BcII metallo-beta-lactamase in complex with DZ-305 Deposited 2016-04-29	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Not recorded	ZN ZINC ION × 2 SO4 SULFATE ION × 1 DZ5 (2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid × 1 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1MM TCEP, 5MM DZ-305, 50MM HEPES PH7.5, 100MM NACL, 0.1MM ZNCL2, 0.1M MAGNESIUM FORMATE, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K	Resolution 1.44 Å R-free 0.186
5W8W Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 - new refinement Deposited 2017-06-22	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–257（222 aa） Fragment：residues 36-257	Not recorded	ZN ZINC ION × 2 UNX UNKNOWN LIGAND × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；20% PEG3350, 180mM K2SO4, protein at 15mg/ml in 10mM Tris-HCl pH7, 50mM NaCl, 1mM DTT, 1mM Zn2SO4, vapor diffusion, hanging drop, temperature 298K	Resolution 2.25 Å R-free 0.219
6EUM CRYSTAL STRUCTURE OF BCII METALLO-BETA-LACTAMASE IN COMPLEX WITH DZ-307 Deposited 2017-10-30	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZN ZINC ION × 2 SO4 SULFATE ION × 1 BY5 (~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1MM TCEP, 5MM DZ-307, 50MM HEPES pH7.5, 100MM NACL, 0.1MM ZNCL2, 0.1M MAGNESIUM FORMATE, 25% PEG 3350	Resolution 1.18 Å R-free 0.151
6EWE Crystal structure of BCII Metallo-beta-lactamase in complex with DZ-308 Deposited 2017-11-03	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Not recorded	ZN ZINC ION × 2 SO4 SULFATE ION × 1 C0W (~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1MM TCEP, 5MM DZ-305, 50MM HEPES PH7.5, 100MM NACL, 0.1MM ZNCL2, 0.1M MAGNESIUM FORMATE, 25% PEG 3350	Resolution 1.46 Å R-free 0.167
6F2N Crystal structure of BCII Metallo-beta-lactamase in complex with KDU197 Deposited 2017-11-24	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 31–257（227 aa）	Not recorded	ZN ZINC ION × 2 SO4 SULFATE ION × 1 CF8 (~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M A.S., 0.1M BIS-TRIS, 25% PEG 3350, 10mM inhibitor	Resolution 1.15 Å R-free 0.151

43 other PDB entries and 62 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	BLA2_BACCE
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–227； UniProt 31–257

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	4tyt
Deposition date deposition_date	2014-07-09
Structure title title	Crystal Structure of BcII metallo-beta-lactamase in complex with ML302F
Keywords keywords	antimicrobial resistance, metallo beta lactamase, inhibitor, hydrolase; HYDROLASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	17.19 Å
Radius of gyration Rg (electron density) rg_electron	16.05 Å
Forward intensity I(0) i0	10669200.00
Molecular weight molecular_weight	24325.0 kDa
Excluded volume excluded_volume	30469 Å³
Envelope volume envelope_volume	33634 Å³
Hydration-shell volume shell_volume	17064 Å³
Envelope diameter envelope_diameter	54.2 Å
Shell Rg shell_rg	22.64 Å
Envelope Rg envelope_rg	16.42 Å
Shape Rg shape_rg	16.03 Å
Total Rg total_rg	17.15 Å
Total atoms total_atoms	1700
Residues n_residues	218
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	50.3 Å
Rg (real space) rg_real	17.02 Å
Rg uncertainty (real space) rg_real_error	0.06 Å
I(0) (real space) i0_real	1.0280e+07
I(0) uncertainty (real space) i0_real_error	9.5640e+04
Rg (reciprocal space) rg_reciprocal	17.07 Å
I(0) (reciprocal space) i0_reciprocal	10670000.0000
Solution quality estimate total_estimate	0.7171
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	21.9 Å
Skewness Skewness skewness	0.099
Kurtosis Kurtosis kurtosis	-0.431
Angular range angular_range	— – 0.4650 Å⁻¹
Current regularization parameter α current_alpha	11.5300
Highest regularization parameter α highest_alpha	2359000.0000
Real-space data points n_real_points	77
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.951; Stabil: 0.916; Sysdev: 0.000; Positv: 1.000; Valcen: 0.974; Smooth: 0.763

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (6)

Entity 1 Entity 1 polymer

Description description	Beta-lactamase 2
Molecular weight formula_weight	24995.5 kDa
EC 编号 ec_number	3.5.2.6
Source method src_method	man
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	2005

SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK

来源 Source

来源生物 organism	Bacillus cereus
NCBI Class编号 ncbi_taxonomy_id	1396
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	ZINC ION
Molecular weight formula_weight	65.4 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 non-polymer

Description description	(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
Molecular weight formula_weight	283.6 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 4 Entity 4 non-polymer

Description description	SULFATE ION
Molecular weight formula_weight	96.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 5 Entity 5 non-polymer

Description description	GLYCEROL
Molecular weight formula_weight	92.1 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 6 Entity 6 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	264

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_id	d4tyta_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.157 — Metallo-hydrolase/oxidoreductase
Superfamily Superfamily superfamily	d.157.1 — Metallo-hydrolase/oxidoreductase
Family Family family	d.157.1.1 — Zn metallo-beta-lactamase

CATH v4.4 (1 domains)

Domain ID domain_id	4tytA00
Class class	3 — Alpha Beta
Architecture architecture	60 — 4-Layer Sandwich
Topology topology	15 — Metallo-beta-lactamase; Chain A
Homologous superfamily homologous superfamily	10 — Ribonuclease Z/Hydroxyacylglutathione hydrolase-like

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8. Citations (1)

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Unit-cell length a length_a	53.079 Å
Unit-cell length b length_b	61.358 Å
Unit-cell length c length_c	69.416 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	93.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	4

Space group space_group	C 1 2 1
Space-group number int_tables_number	5
Crystal system crystal_system	—

Resolution resolution	1.799 Å
Low-resolution limit resolution_low	28.054 Å
R factor r_factor	0.1549
R_work r_work	0.1500
R_free r_free	0.2013

fit	/app/data/saxs_computation/ty/4tyt/4tyt.fit
pddf	/app/data/pr_computation/ty/4tyt/4tyt.pr.out
profile	/app/data/saxs_computation/ty/4tyt/4tyt.dat