6f2n

Crystal structure of BCII Metallo-beta-lactamase in complex with KDU197

Method: X-RAY DIFFRACTION D_max: 55.9 Å Quality: GOOD

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1. 蛋白身份与相关结构 Protein Identity & Related Structures

Metallo-beta-lactamase type 2

Bacillus cereus

当前结构中的状态

Assembly	聚集状态	构建体	突变与修饰	配体、离子与共同组分	实验方法与环境	结构质量
1	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 A； UniProt 31–257	未记录	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结晶条件：VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M A.S., 0.1M BIS-TRIS, 25% PEG 3350, 10mM inhibitor	分辨率 1.15 Å R-free 0.151

数据库中的同蛋白其他状态

以下每一行都是同一 UniProt 蛋白在另一个 PDB 条目中的 biological assembly， “相对当前条目”直接指出证据层面的不同；没有差异标签表示当前已读取字段一致。

其他 PDB	相对当前条目 6F2N	Assembly / 聚集状态	构建体	突变与修饰	配体、离子与非聚合物	实验方法与环境	结构质量
1BC2 ZN-DEPENDENT METALLO-BETA-LACTAMASE FROM BACILLUS CEREUS 提交 1997-04-11	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 31–257（227 aa）链 B 31–257（227 aa）	未记录	ZN ZINC ION × 4 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.90 Å R-free 0.279
1BMC STRUCTURE OF A ZINC METALLO-BETA-LACTAMASE FROM BACILLUS CEREUS 提交 1995-06-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 37–257（221 aa）	未记录	ZN ZINC ION × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.50 Å R-free 0.330
1BVT METALLO-BETA-LACTAMASE FROM BACILLUS CEREUS 569/H/9 提交 1998-09-18	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	未记录	ZN ZINC ION × 2 BCT BICARBONATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5.6；SEE IN ACTA CRYSTALLOG PAPER, pH 5.6	分辨率 1.85 Å R-free 0.269
1DXK Metallo-beta-lactamase from Bacillus cereus 569/H/9 C168S mutant 提交 2000-01-10	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	突变：YES	ZN ZINC ION × 1 BCT BICARBONATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 5.6；pH 5.60	分辨率 1.85 Å R-free 0.261
1MQO Metallo-beta-lactamase BcII Cd substituted from Bacillus cereus at 1.35 angstroms resolution 提交 2002-09-17	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	未记录	CD CADMIUM ION × 3 CIT CITRIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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 提交 1997-09-09	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	非标准单体：是（mmCIF未提供具体位点）	ZN ZINC ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 pH 6；pH 6.0	分辨率 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 提交 1997-09-09	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 31–257（227 aa）	非标准单体：是（mmCIF未提供具体位点）	ZN ZINC ION × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 6；pH 6.0	分辨率 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 提交 1997-09-09	突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 B 31–257（227 aa）	非标准单体：是（mmCIF未提供具体位点）	ZN ZINC ION × 2 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 pH 6；pH 6.0	分辨率 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 提交 2004-12-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–49（19 aa）链 A 50–67（18 aa）链 A 68–102（35 aa）链 A 103–108（6 aa）链 A 109–131（23 aa）链 A 132–149（18 aa）链 A 150–188（39 aa）链 A 189–191（3 aa）链 A 192–242（51 aa）链 A 243–257（15 aa）	突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES	AZI AZIDE ION × 1 GOL GLYCEROL × 10 ZN ZINC ION × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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 提交 2004-12-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 31–49（19 aa）链 B 50–67（18 aa）链 B 68–102（35 aa）链 B 103–108（6 aa）链 B 109–131（23 aa）链 B 132–149（18 aa）链 B 150–188（39 aa）链 B 189–191（3 aa）链 B 192–242（51 aa）链 B 243–257（15 aa）	突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES	AZI AZIDE ION × 1 GOL GLYCEROL × 6 ZN ZINC ION × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-08	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	突变：YES	GOL GLYCEROL × 4 ZN ZINC ION × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-08	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 31–257（227 aa）	突变：YES	GOL GLYCEROL × 6 ZN ZINC ION × 2 SO4 SULFATE ION × 3 AZI AZIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 1–227（227 aa）	非标准单体：是（mmCIF未提供具体位点）	GOL GLYCEROL × 4 ZN ZINC ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 1–227（227 aa）	非标准单体：是（mmCIF未提供具体位点）	GOL GLYCEROL × 5 ZN ZINC ION × 1 SO4 SULFATE ION × 3 AZI AZIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–49（19 aa）链 A 50–64（15 aa）链 A 65–66（2 aa）链 A 67–67（1 aa）链 A 68–102（35 aa）链 A 103–108（6 aa）链 A 109–131（23 aa）链 A 132–149（18 aa）链 A 150–188（39 aa）链 A 189–191（3 aa）链 A 192–242（51 aa）链 A 243–257（15 aa）	突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES	GOL GLYCEROL × 10 ZN ZINC ION × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-16	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 31–49（19 aa）链 B 50–64（15 aa）链 B 65–66（2 aa）链 B 67–67（1 aa）链 B 68–102（35 aa）链 B 103–108（6 aa）链 B 109–131（23 aa）链 B 132–149（18 aa）链 B 150–188（39 aa）链 B 189–191（3 aa）链 B 192–242（51 aa）链 B 243–257（15 aa）	突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES	GOL GLYCEROL × 11 ZN ZINC ION × 2 SO4 SULFATE ION × 5 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–49（19 aa）链 A 50–64（15 aa）链 A 65–66（2 aa）链 A 67–67（1 aa）链 A 68–102（35 aa）链 A 103–108（6 aa）链 A 109–131（23 aa）链 A 132–149（18 aa）链 A 150–188（39 aa）链 A 189–191（3 aa）链 A 192–242（51 aa）链 A 243–257（15 aa）	突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）	GOL GLYCEROL × 10 ZN ZINC ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 31–49（19 aa）链 B 50–64（15 aa）链 B 65–66（2 aa）链 B 67–67（1 aa）链 B 68–102（35 aa）链 B 103–108（6 aa）链 B 109–131（23 aa）链 B 132–149（18 aa）链 B 150–188（39 aa）链 B 189–191（3 aa）链 B 192–242（51 aa）链 B 243–257（15 aa）	突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）	GOL GLYCEROL × 6 ZN ZINC ION × 1 SO4 SULFATE ION × 5 AZI AZIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–49（19 aa）链 A 50–64（15 aa）链 A 65–66（2 aa）链 A 67–67（1 aa）链 A 68–102（35 aa）链 A 103–108（6 aa）链 A 109–131（23 aa）链 A 132–149（18 aa）链 A 150–188（39 aa）链 A 189–191（3 aa）链 A 192–242（51 aa）链 A 243–257（15 aa）	突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）	GOL GLYCEROL × 6 ZN ZINC ION × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 31–49（19 aa）链 B 50–64（15 aa）链 B 65–66（2 aa）链 B 67–67（1 aa）链 B 68–102（35 aa）链 B 103–108（6 aa）链 B 109–131（23 aa）链 B 132–149（18 aa）链 B 150–188（39 aa）链 B 189–191（3 aa）链 B 192–242（51 aa）链 B 243–257（15 aa）	突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）	GOL GLYCEROL × 6 ZN ZINC ION × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–49（19 aa）链 A 50–64（15 aa）链 A 65–66（2 aa）链 A 67–67（1 aa）链 A 68–102（35 aa）链 A 103–108（6 aa）链 A 109–131（23 aa）链 A 132–149（18 aa）链 A 150–188（39 aa）链 A 189–191（3 aa）链 A 192–242（51 aa）链 A 243–257（15 aa）	突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）	GOL GLYCEROL × 7 ZN ZINC ION × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 31–49（19 aa）链 B 50–64（15 aa）链 B 65–66（2 aa）链 B 67–67（1 aa）链 B 68–102（35 aa）链 B 103–108（6 aa）链 B 109–131（23 aa）链 B 132–149（18 aa）链 B 150–188（39 aa）链 B 189–191（3 aa）链 B 192–242（51 aa）链 B 243–257（15 aa）	突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES	GOL GLYCEROL × 5 ZN ZINC ION × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–49（19 aa）链 A 50–64（15 aa）链 A 65–66（2 aa）链 A 67–67（1 aa）链 A 68–102（35 aa）链 A 103–108（6 aa）链 A 109–131（23 aa）链 A 132–149（18 aa）链 A 150–188（39 aa）链 A 189–191（3 aa）链 A 192–242（51 aa）链 A 243–257（15 aa）	突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）	AZI AZIDE ION × 3 GOL GLYCEROL × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2004-12-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 31–49（19 aa）链 B 50–64（15 aa）链 B 65–66（2 aa）链 B 67–67（1 aa）链 B 68–102（35 aa）链 B 103–108（6 aa）链 B 109–131（23 aa）链 B 132–149（18 aa）链 B 150–188（39 aa）链 B 189–191（3 aa）链 B 192–242（51 aa）链 B 243–257（15 aa）	突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）突变：YES 非标准单体：是（mmCIF未提供具体位点）	AZI AZIDE ION × 1 GOL GLYCEROL × 1 ZN ZINC ION × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.70 Å R-free 0.247
2M5C Solution Structure of the Bacillus cereus Metallo-Beta-Lactamase BcII 提交 2013-02-20	配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	未记录	ZN ZINC ION × 2	SOLUTION NMR NMR测量条件 pH 6.4；308 K；离子强度（mmCIF原始值）120；压力 ambient NMR样品组成 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样品组成 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	分辨率未提供
2M5D Solution Structure of the Bacillus cereus Metallo-Beta-Lactamase BcII in Complex with R-Thiomandelic Acid 提交 2013-02-20	配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	未记录	ZN ZINC ION × 2 RTD (2R)-phenyl(sulfanyl)ethanoic acid × 1	SOLUTION NMR NMR测量条件 pH 6.4；308 K；离子强度（mmCIF原始值）120；压力 ambient NMR样品组成 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样品组成 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	分辨率未提供
2NXA Structure of Zn-dependent Metallo-Beta-Lactamase from Bacillus Cereus R121H, C221D Double Mutant 提交 2006-11-17	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 37–257（221 aa）	突变：y	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.29 Å R-free 0.256
2NYP Structure of beta-lactamase II from Bacillus cereus. R121H, C221D doble mutant with two zinc ions. 提交 2006-11-21	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 37–257（221 aa）	突变：y	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.84 Å R-free 0.241
2NZE Structure of beta-lactamase II from Bacillus cereus. R121H, C221S double mutant. Space group P3121. 提交 2006-11-23	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 36–257（222 aa）	突变：yes	ZN ZINC ION × 1 SO4 SULFATE ION × 3 ACY ACETIC ACID × 4 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.80 Å R-free 0.217
2NZE Structure of beta-lactamase II from Bacillus cereus. R121H, C221S double mutant. Space group P3121. 提交 2006-11-23	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 36–257（222 aa）	突变：yes	ZN ZINC ION × 1 SO4 SULFATE ION × 3 ACY ACETIC ACID × 4 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.80 Å R-free 0.217
2NZE Structure of beta-lactamase II from Bacillus cereus. R121H, C221S double mutant. Space group P3121. 提交 2006-11-23	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 B 36–257（222 aa）	突变：yes	ZN ZINC ION × 2 SO4 SULFATE ION × 6 ACY ACETIC ACID × 8 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.80 Å R-free 0.217
2NZF Structure of beta-lactamase II from Bacillus cereus. R121H, C221S double mutant. Space group C2. 提交 2006-11-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 37–257（221 aa）	未记录	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.28 Å R-free 0.238
2UYX metallo-beta-lactamase (1BC2) single point mutant D120S 提交 2007-04-20	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 30–49（20 aa）片段：RESIDUES 30-257 链 A 50–67（18 aa）片段：RESIDUES 30-257 链 A 68–102（35 aa）片段：RESIDUES 30-257 链 A 103–108（6 aa）片段：RESIDUES 30-257 链 A 109–131（23 aa）片段：RESIDUES 30-257 链 A 132–149（18 aa）片段：RESIDUES 30-257 链 A 150–188（39 aa）片段：RESIDUES 30-257 链 A 189–191（3 aa）片段：RESIDUES 30-257 链 A 192–242（51 aa）片段：RESIDUES 30-257 链 A 243–257（15 aa）片段：RESIDUES 30-257	突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES 突变：YES	GOL GLYCEROL × 4 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；19% PEG 3350, 0.1M NA CACODYLATE PH 5.5, 0.1M NA TARTRATE, 25% GLYCEROL ADDED AS CRYOPROTECTANT	分辨率 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 提交 1997-09-09	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	非标准单体：是（mmCIF未提供具体位点）	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6；pH 6.0	分辨率 1.70 Å R-free 0.241
3FCZ Adaptive protein evolution grants organismal fitness by improving catalysis and flexibility 提交 2008-11-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 36–247（212 aa）	突变：N70S, V112A, L250S, G262S	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.80 Å R-free 0.258
3FCZ Adaptive protein evolution grants organismal fitness by improving catalysis and flexibility 提交 2008-11-24	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 36–247（212 aa）	突变：N70S, V112A, L250S, G262S	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.80 Å R-free 0.258
3I0V Bacillus cereus metallo-beta-lactamase: apo form 提交 2009-06-25	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	非标准单体：是（mmCIF未提供具体位点）	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.60 Å R-free 0.205
3I11 Cobalt-substituted metallo-beta-lactamase from Bacillus cereus 提交 2009-06-25	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	未记录	CO COBALT (II) ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.45 Å R-free 0.204
3I13 Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 5.8 提交 2009-06-25	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	未记录	ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.74 Å R-free 0.217
3I14 Cobalt-substituted metallo-beta-lactamase from Bacillus cereus: residue Cys168 partially oxidized 提交 2009-06-25	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	非标准单体：是（mmCIF未提供具体位点）	CO COBALT (II) ION × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.55 Å R-free 0.191
3I15 Cobalt-substituted metallo-beta-lactamase from Bacillus cereus: residue Cys168 fully oxidized 提交 2009-06-25	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	非标准单体：是（mmCIF未提供具体位点）	CO COBALT (II) ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.55 Å R-free 0.186
3KNR Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 1 mM Zn(II) 提交 2009-11-12	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	突变：C168D	ZN ZINC ION × 2 SO4 SULFATE ION × 1 ACY ACETIC ACID × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.71 Å R-free 0.210
3KNR Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 1 mM Zn(II) 提交 2009-11-12	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 31–257（227 aa）	突变：C168D	ZN ZINC ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.71 Å R-free 0.210
3KNR Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 1 mM Zn(II) 提交 2009-11-12	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 31–257（227 aa）	突变：C168D	ZN ZINC ION × 2 SO4 SULFATE ION × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.71 Å R-free 0.210
3KNR Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 1 mM Zn(II) 提交 2009-11-12	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 31–257（227 aa）	突变：C168D	ZN ZINC ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.71 Å R-free 0.210
3KNS Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 20 mM Zn(II) 提交 2009-11-12	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	突变：C168D	ZN ZINC ION × 2 SO4 SULFATE ION × 3 ACY ACETIC ACID × 1 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.58 Å R-free 0.194
3KNS Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 20 mM Zn(II) 提交 2009-11-12	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 31–257（227 aa）	突变：C168D	ZN ZINC ION × 2 SO4 SULFATE ION × 1 ACY ACETIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.58 Å R-free 0.194
3KNS Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 20 mM Zn(II) 提交 2009-11-12	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 31–257（227 aa）	突变：C168D	ZN ZINC ION × 2 ACY ACETIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.58 Å R-free 0.194
3KNS Bacillus cereus metallo-beta-lactamase Cys221Asp mutant, 20 mM Zn(II) 提交 2009-11-12	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 31–257（227 aa）	突变：C168D	ZN ZINC ION × 2 SO4 SULFATE ION × 1 ACY ACETIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.58 Å R-free 0.194
4C09 Crystal structure of the metallo-beta-lactamase BCII 提交 2013-07-31	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）片段：RESIDUES 31-257	未记录	GOL GLYCEROL × 2 SO4 SULFATE ION × 1 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；0.2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, 25 % W/V PEG 3350 PH 5.5, 1 MM TCEP.	分辨率 1.20 Å R-free 0.139
4C1C Crystal structure of the metallo-beta-lactamase BCII with D-captopril 提交 2013-08-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）片段：RESIDUES 31-257	未记录	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结晶条件 pH 5.5；0.2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, 25 % W/V PEG 3350, PH 5.5, 1 MM TCEP.	分辨率 1.18 Å R-free 0.136
4C1H Crystal structure of the metallo-beta-lactamase BCII with L-captopril 提交 2013-08-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）片段：RESIDUES 31-257	未记录	GOL GLYCEROL × 2 SO4 SULFATE ION × 1 X8Z L-CAPTOPRIL × 1 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 5.5；0.2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, 25 % W/V PEG 3350, PH 5.5, 1 MM TCEP.	分辨率 1.10 Å R-free 0.139
4NQ4 Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 提交 2013-11-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 36–257（222 aa）片段：UNP residues 36-257	未记录	ZN ZINC ION × 2 K POTASSIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 1.67 Å R-free 0.300
4NQ5 Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 complexed with compound CS319 提交 2013-11-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 36–257（222 aa）片段：UNP residues 36-257	未记录	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结晶条件 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	分辨率 2.29 Å R-free 0.254
4NQ6 Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 complexed with compound L-CS319 提交 2013-11-23	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 36–257（222 aa）片段：UNP residues 36-257	未记录	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结晶条件 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	分辨率 1.80 Å R-free 0.244
4TYT Crystal Structure of BcII metallo-beta-lactamase in complex with ML302F 提交 2014-07-09	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）片段：UNP residues 31-257	未记录	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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；0.2 M A.S., 0.1M BIS-TRIS, 25% PEG 3350	分辨率 1.80 Å R-free 0.201
5FQA Crystal Structure of Bacillus cereus Metallo-Beta-Lactamase II 提交 2015-12-08	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）片段：UNP RESIDUES 31-257	非标准单体：是（mmCIF未提供具体位点）	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结晶条件 pH 5.5；0.2 M AMMONIUM SULFATE, 0.1 M BIS TRIS, 25 % W/V PEG 3350 PH 5.5, 1 MM TCEP	分辨率 1.10 Å R-free 0.140
5FQB Crystal Structure of Bacillus cereus Metallo-Beta-Lactamase with 2C 提交 2015-12-08	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）片段：UNP RESIDUES 31-257	未记录	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结晶条件 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.	分辨率 1.90 Å R-free 0.181
5JMX Crystal Structure of BcII metallo-beta-lactamase in complex with DZ-305 提交 2016-04-29	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	未记录	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结晶条件 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	分辨率 1.44 Å R-free 0.186
5W8W Bacillus cereus Zn-dependent metallo-beta-lactamase at pH 7 - new refinement 提交 2017-06-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 36–257（222 aa）片段：residues 36-257	未记录	ZN ZINC ION × 2 UNX UNKNOWN LIGAND × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.25 Å R-free 0.219
6EUM CRYSTAL STRUCTURE OF BCII METALLO-BETA-LACTAMASE IN COMPLEX WITH DZ-307 提交 2017-10-30	突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	非标准单体：是（mmCIF未提供具体位点）	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结晶条件 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	分辨率 1.18 Å R-free 0.151
6EWE Crystal structure of BCII Metallo-beta-lactamase in complex with DZ-308 提交 2017-11-03	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 31–257（227 aa）	未记录	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结晶条件 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	分辨率 1.46 Å R-free 0.167

共 43 个其他 PDB 条目、62 个 assembly。打开独立比较页并筛选聚集状态

查看构建体与数据证据

UniProt名称	BLA2_BACCE
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–227； UniProt 31–257

页面优先展示蛋白身份、当前 assembly、共同组分、聚集状态和跨 PDB 结构链接。链映射与序列区间收在“数据证据”中；数据库内部编号、导入时间和 assembly 操作表达式仅用于维护，因此不在读者页面展示。

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

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

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	6f2n
沉积日期 deposition_date	2017-11-24
结构标题 title	Crystal structure of BCII Metallo-beta-lactamase in complex with KDU197
关键词 keywords	ANTIMICROBIAL RESISTANCE, METALLO BETA LACTAMASE, INHIBITOR, HYDROLASE; HYDROLASE
实验方法 method	X-RAY DIFFRACTION

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3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	17.19 Å
回转半径 Rg (电子) rg_electron	16.01 Å
零角强度 I(0) i0	10379000.00
分子量 molecular_weight	24243.0 kDa
排除体积 excluded_volume	30510 Å³
包络体积 envelope_volume	33580 Å³
水化壳体积 shell_volume	17084 Å³
包络直径 envelope_diameter	54.1 Å
壳层 Rg shell_rg	22.61 Å
包络 Rg envelope_rg	16.34 Å
形状 Rg shape_rg	16.00 Å
总 Rg total_rg	17.13 Å
总原子数 total_atoms	1701
残基数 n_residues	219
球谐函数阶数 n_harmonics	20
q 范围 q_range	— – 0.5000 Å⁻¹
数据点数 n_points	101
壳层类型 shell_type	directional
溶剂电子密度 solvent_density	0.3340 e/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	55.9 Å
Rg (实空间) rg_real	17.05 Å
Rg 误差 (实空间) rg_real_error	0.34 Å
I(0) (实空间) i0_real	1.0380e+07
I(0) 误差 (实空间) i0_real_error	1.2270e+05
Rg (倒空间) rg_reciprocal	17.07 Å
I(0) (倒空间) i0_reciprocal	10380000.0000
解质量估计 total_estimate	0.7887
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	22.8 Å
偏度 Skewness skewness	0.094
峰度 Kurtosis kurtosis	-0.430
角度范围 angular_range	— – 0.4650 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	2651000.0000
实空间数据点数 n_real_points	77
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.763; Stabil: 0.989; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.000

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5. 晶体学与实验 5. Crystallography & Experiment

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6. 实体与聚合物信息 Entities & Polymers (5)

实体 1 Entity 1 polymer

描述 description	Metallo-beta-lactamase type 2
分子量 formula_weight	24995.5 kDa
EC 编号 ec_number	3.5.2.6
来源方法 src_method	man
拷贝数 entity_count	1

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	2126

SQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK

来源 Source

来源生物 organism	Bacillus cereus
NCBI 分类编号 ncbi_taxonomy_id	1396
宿主生物 host_organism	;Escherichia coli 'BL21-Gold(DE3)pLysS AG' ;

实体 2 Entity 2 non-polymer

描述 description	ZINC ION
分子量 formula_weight	65.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 3 Entity 3 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 4 Entity 4 non-polymer

描述 description	(~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid
分子量 formula_weight	320.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 5 Entity 5 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	336

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7. 折叠分类 (SCOP + CATH) 1 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d6f2na_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.157 — Metallo-hydrolase/oxidoreductase
超家族 Superfamily superfamily	d.157.1 — Metallo-hydrolase/oxidoreductase
家族 Family family	d.157.1.1 — Zn metallo-beta-lactamase

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8. 引用文献 (1)

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晶胞边长 a length_a	53.169 Å
晶胞边长 b length_b	61.668 Å
晶胞边长 c length_c	69.675 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	93.13 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

空间群 space_group	C 1 2 1
空间群编号 int_tables_number	5
晶系 crystal_system	—

分辨率 resolution	1.149 Å
最低分辨率 resolution_low	28.189 Å
R 因子 r_factor	0.1347
R_work r_work	0.1342
R_free r_free	0.1511

fit	/app/data/saxs_computation/f2/6f2n/6f2n.fit
pddf	/app/data/pr_computation/f2/6f2n/6f2n.pr.out
profile	/app/data/saxs_computation/f2/6f2n/6f2n.dat