5y2y

Crystal structure of HaloTag (M175C) complexed with dansyl-PEG2-HaloTag ligand

Method: X-RAY DIFFRACTION D_max: 83.7 Å Quality: GOOD

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

Haloalkane dehalogenase

Rhodococcus sp.

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 2–293	Mutation：;S2A, L47V, S58T, D78G, Y87F, L88M, C128F, A155T, E160K, A167V, A172T, K175C, C176G, K195N, A224E, N227D, E257K, T264A, H272N, Y273L, P291S, A292T ;	8LL 5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；293 K；1.8M ammonium sulfate, 0.1M citric acid pH5.5.	Resolution 2.27 Å R-free 0.216
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 2–293	Mutation：;S2A, L47V, S58T, D78G, Y87F, L88M, C128F, A155T, E160K, A167V, A172T, K175C, C176G, K195N, A224E, N227D, E257K, T264A, H272N, Y273L, P291S, A292T ;	8LL 5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；293 K；1.8M ammonium sulfate, 0.1M citric acid pH5.5.	Resolution 2.27 Å R-free 0.216

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 5Y2Y	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
3FWH Structure of haloalkane dehalogenase mutant Dha15 (I135F/C176Y) from Rhodococcus rhodochrous Deposited 2009-01-18	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 1–293（293 aa）	Mutation：I135F, C176Y	ACT ACETATE ION × 1 CL CHLORIDE ION × 2 IPA ISOPROPYL ALCOHOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；277 K；25 % PEG 4 000, 8 % iso-propanol and 100 mM Na-Acetate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 1.22 Å R-free 0.162
3G9X Structure of haloalkane dehalogenase DhaA14 mutant I135F from Rhodococcus rhodochrous Deposited 2009-02-15	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 1–293（293 aa）	Mutation：I135F	IPA ISOPROPYL ALCOHOL × 1 ACT ACETATE ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 9；277 K；[protein]=7-10 mg/ml in 50mM Tris-HCl buffer pH 7.5; [Precipitant]=25% PEG 4000, 8% 2-propanol in 100mM sodium acetate., VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 0.95 Å R-free 0.137
4HZG Structure of haloalkane dehalogenase DhaA from Rhodococcus rhodochrous Deposited 2012-11-15	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 1–293（293 aa）	Not recorded	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.75；277 K；39% PEG 4000, 100 mM sodium acetate, 8% 1,2,3-trichloropropane, pH 7.75, VAPOR DIFFUSION, SITTING DROP, temperature 277K	Resolution 1.95 Å R-free 0.273
4KAA Crystal structure of the halotag2 protein at the resolution 2.3A, Northeast Structural Genomics Consortium (NESG) target OR150 Deposited 2013-04-22	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 2–293（292 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；277 K；Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution:CaCl2 0.1M, MES 0.1M, PEG 8000 40%, microbatch under oil, temperature 277K	Resolution 2.28 Å R-free 0.233
4KAA Crystal structure of the halotag2 protein at the resolution 2.3A, Northeast Structural Genomics Consortium (NESG) target OR150 Deposited 2013-04-22	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 2–293（292 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	NA SODIUM ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；277 K；Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution:CaCl2 0.1M, MES 0.1M, PEG 8000 40%, microbatch under oil, temperature 277K	Resolution 2.28 Å R-free 0.233
4KAC X-Ray Structure of the complex HaloTag2 with HALTS. Northeast Structural Genomics Consortium (NESG) Target OR150. Deposited 2013-04-22	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 2–293（292 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	1Q9 N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5；277 K；Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: ammonium nitrate 0.1M, sodium acetate 0.1M, microbatch under oil, temperature 277K	Resolution 2.22 Å R-free 0.244
4KAC X-Ray Structure of the complex HaloTag2 with HALTS. Northeast Structural Genomics Consortium (NESG) Target OR150. Deposited 2013-04-22	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 2–293（292 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	1Q9 N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine × 1 NH4 AMMONIUM ION × 1 PE4 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 5；277 K；Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: ammonium nitrate 0.1M, sodium acetate 0.1M, microbatch under oil, temperature 277K	Resolution 2.22 Å R-free 0.244
4KAF Crystal Structure of Haloalkane dehalogenase HaloTag7 at the resolution 1.5A, Northeast Structural Genomics Consortium (NESG) Target OR151 Deposited 2013-04-22	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 2–293（292 aa） Chain B 2–293（292 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	SCN THIOCYANATE ION × 2 NA SODIUM ION × 6 EDO 1,2-ETHANEDIOL × 2 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；277 K；Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: ammonium thiocynate, MES 0.1M, PEG 4000 20%, microbatch under oil, temperature 277K	Resolution 1.50 Å R-free 0.165
4KAF Crystal Structure of Haloalkane dehalogenase HaloTag7 at the resolution 1.5A, Northeast Structural Genomics Consortium (NESG) Target OR151 Deposited 2013-04-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 2–293（292 aa） Chain B 2–293（292 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	SCN THIOCYANATE ION × 2 NA SODIUM ION × 6 EDO 1,2-ETHANEDIOL × 2 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；277 K；Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: ammonium thiocynate, MES 0.1M, PEG 4000 20%, microbatch under oil, temperature 277K	Resolution 1.50 Å R-free 0.165
4KAJ X-Ray Structure of the complex of Haloalkane dehalogenase HaloTag7 with HALTS, Northeast Structural Genomics Consortium (NESG) Target OR151 Deposited 2013-04-22	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 2–293（292 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	1Q9 N-(2-ethoxy-3,5-dimethylbenzyl)-1H-tetrazol-5-amine × 1 MN MANGANESE (II) ION × 2 NA SODIUM ION × 2 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；277 K；Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: manganese chloride 0.1M, bis-tris propane 0.1M, PEG 4000 20%, microbatch under oil, temperature 277K	Resolution 1.95 Å R-free 0.201
4WCV Haloalkane dehalogenase DhaA mutant from Rhodococcus rhodochrous (T148L+G171Q+A172V+C176G) Deposited 2014-09-05	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 1–293（293 aa）	Mutation：T148L+G171Q+A172V+C176G	CL CHLORIDE ION × 1 PGE TRIETHYLENE GLYCOL × 1 ACT ACETATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.8；290 K；sodium acetate trihydrate, ammonium acetate, PEG 4000	Resolution 1.69 Å R-free 0.176
5Y2X Crystal structure of apo-HaloTag (M175C) Deposited 2017-07-27	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–293（292 aa） Fragment：UNP residues 2-293	Mutation：;S2A, L47V, S58T, D78G, Y87F, L88M, C128F, A155T, E160K, A167V, A172T, K175C, C176G, K195N, A224E, N227D, E257K, T264A, H272N, Y273L, P291S, A292T ;	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG 20K, 0.1M Tris pH 8.2, 200mM MgCl2, 5% butanol.	Resolution 2.02 Å R-free 0.192
6Y7A X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-tetramethylrhodamine fluorophore substrate Deposited 2020-02-28	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 15% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.187
6Y7B X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-carbopyronine fluorophore substrate Deposited 2020-02-28	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 4–293（290 aa）	Not recorded	OEK 4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Bicine pH 9.0, 1.7 M ammonium sulfate	Resolution 3.10 Å R-free 0.259
6Y7B X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-carbopyronine fluorophore substrate Deposited 2020-02-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 4–293（290 aa）	Not recorded	OEK 4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Bicine pH 9.0, 1.7 M ammonium sulfate	Resolution 3.10 Å R-free 0.259
6Y7B X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-carbopyronine fluorophore substrate Deposited 2020-02-28	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 4–293（290 aa）	Not recorded	OEK 4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Bicine pH 9.0, 1.7 M ammonium sulfate	Resolution 3.10 Å R-free 0.259
6Y7B X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-carbopyronine fluorophore substrate Deposited 2020-02-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 4–293（290 aa）	Not recorded	OEK 4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Bicine pH 9.0, 1.7 M ammonium sulfate	Resolution 3.10 Å R-free 0.259
6Y7B X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-carbopyronine fluorophore substrate Deposited 2020-02-28	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 4–293（290 aa）	Not recorded	OEK 4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Bicine pH 9.0, 1.7 M ammonium sulfate	Resolution 3.10 Å R-free 0.259
6ZCC X-ray structure of the Haloalkane dehalogenase HOB (HaloTag7-based Oligonucleotide Binder) labeled with a chloroalkane-tetramethylrhodamine fluorophore substrate Deposited 2020-06-10	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 ACT ACETATE ION × 1 CA CALCIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M calcium acetate, 20% (m/v) PEG 3350	Resolution 1.52 Å R-free 0.224
6ZVU X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-P174L LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2020-07-27	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 20% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.225
6ZVV X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-P174W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2020-07-27	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M calcium acetate, 20% (m/v) PEG 3350	Resolution 1.40 Å R-free 0.225
6ZVV X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-P174W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2020-07-27	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M calcium acetate, 20% (m/v) PEG 3350	Resolution 1.40 Å R-free 0.225
6ZVV X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-P174W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2020-07-27	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M calcium acetate, 20% (m/v) PEG 3350	Resolution 1.40 Å R-free 0.225
6ZVV X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-P174W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2020-07-27	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.2 M calcium acetate, 20% (m/v) PEG 3350	Resolution 1.40 Å R-free 0.225
6ZVW X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165H LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2020-07-27	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 20% (m/v) PEG 6000	Resolution 1.60 Å R-free 0.266
6ZVW X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165H LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2020-07-27	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 20% (m/v) PEG 6000	Resolution 1.60 Å R-free 0.266
6ZVX X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165H-P174L LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2020-07-27	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 20% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.159
6ZVY X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165H-P174R LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2020-07-27	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 20% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.180
6ZVY X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165H-P174R LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2020-07-27	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 20% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.180
7OND HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye Deposited 2021-05-25	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 3–293（291 aa）	Mutation：R133C, E143M, F144H, M175Y, V245A	VF2 4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.9；293 K；0.2 M Magnesium Chloride hexahydrate, 20 % w/v PEG 3350	Resolution 1.45 Å R-free 0.186
7OND HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye Deposited 2021-05-25	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 3–293（291 aa）	Mutation：R133C, E143M, F144H, M175Y, V245A	VF2 4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline × 1 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.9；293 K；0.2 M Magnesium Chloride hexahydrate, 20 % w/v PEG 3350	Resolution 1.45 Å R-free 0.186
7OO4 HaloTag Engineering for Enhanced Fluorogenicity and Kinetics with a Styrylpyridine Dye Deposited 2021-05-26	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 3–293（291 aa）	Not recorded	CL CHLORIDE ION × 1 VF2 4-[(E)-2-[1-(7-chloranylheptyl)pyridin-1-ium-4-yl]ethenyl]-N,N-dimethyl-aniline × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.6；293 K；0.1 M Na3 Cit 5.6 pH 20 %v/v 2-PropOH 20 %w/v PEG 4K	Resolution 2.10 Å R-free 0.263
7PCW X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-M175W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2021-08-04	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 22% (m/v) PEG 6000	Resolution 2.30 Å R-free 0.243
7PCW X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-M175W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2021-08-04	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 22% (m/v) PEG 6000	Resolution 2.30 Å R-free 0.243
7PCW X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-M175W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2021-08-04	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 22% (m/v) PEG 6000	Resolution 2.30 Å R-free 0.243
7PCW X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-M175W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2021-08-04	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 22% (m/v) PEG 6000	Resolution 2.30 Å R-free 0.243
7PCX X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2021-08-04	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 21% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.198
7PCX X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2021-08-04	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 21% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.198
7PCX X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2021-08-04	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 21% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.198
7PCX X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2021-08-04	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 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 21% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.198
7PCX X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2021-08-04	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 21% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.198
7PCX X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-Q165W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2021-08-04	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain F 4–293（290 aa）	Not recorded	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 21% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.198
7WAM Crystal structure of HaloTag complexed with VL1 Deposited 2021-12-14	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–293（292 aa）	Mutation：;S2A, L47V, S58T, D78G, Y87F, L88M, C128F, A155T, E160K, A167V, A172T, K175C, C176G, K195N, A224E, N227D, E257K, T264A, H272N, Y273L, P291S, A292T ;	8MH 3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]-N-[2-(2-hexoxyethoxy)ethyl]propanamide × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；1.2 M Ammonium sulfate, 0.1 M citric acid pH 5.3, and 1% MPD	Resolution 1.49 Å R-free 0.188
7WAN Crystal structure of HaloTag complexed with UL2 Deposited 2021-12-14	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 2–293（292 aa）	Mutation：;S2A, L47V, S58T, D78G, Y87F, L88M, C128F, A155T, E160K, A167V, A172T, K175C, C176G, K195N, A224E, N227D, E257K, T264A, H272N, Y273L, P291S, A292T ;	8MS (R)-[4-(2-azanylhydrazinyl)phenyl]-[2-[2-(2-hexoxyethoxy)ethoxy]ethylamino]methanol × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；25% PEG 8K, 0.1 M MES pH 6.5, 0.2 M Na-acetate	Resolution 2.28 Å R-free 0.228
7ZBA HaloTag with Me-TRaQ-G ligand Deposited 2022-03-23	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 1–290（290 aa）	Not recorded	GOL GLYCEROL × 4 IL7 4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；280 K；25% v/v PEG smear medium, 0.1 M Tris	Resolution 1.23 Å R-free 0.255
7ZBA HaloTag with Me-TRaQ-G ligand Deposited 2022-03-23	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 1–290（290 aa）	Not recorded	GOL GLYCEROL × 5 IL7 4-(7-azanyl-5,5-dimethyl-3-methylimino-benzo[b][1]benzosilin-10-yl)-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-3-methyl-benzamide × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；280 K；25% v/v PEG smear medium, 0.1 M Tris	Resolution 1.23 Å R-free 0.255
7ZBB HaloTag with TRaQ-G-ctrl ligand Deposited 2022-03-23	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 1–290（290 aa）	Not recorded	ILJ (E)-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium × 1 GOL GLYCEROL × 3 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；280 K；20% v/v PEG 6000, 0.1 M lithium chloride, 0.1 M sodium citrate	Resolution 1.95 Å R-free 0.220
7ZBB HaloTag with TRaQ-G-ctrl ligand Deposited 2022-03-23	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 1–290（290 aa）	Not recorded	ILJ (E)-[7-azanyl-10-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；280 K；20% v/v PEG 6000, 0.1 M lithium chloride, 0.1 M sodium citrate	Resolution 1.95 Å R-free 0.220
7ZBD HaloTag with TRaQ-G ligand Deposited 2022-03-23	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 1–290（290 aa）	Not recorded	GOL GLYCEROL × 1 ILQ (10R)-7-azanyl-N-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-2'-cyano-5,5-dimethyl-3-(methylamino)-1'-oxidanylidene-spiro[benzo[b][1]benzosiline-10,3'-isoindole]-5'-carboxamide × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；20% v/v PEG 6000, 10% ethylene glycol, 0.1M magnesium chloride hexahydrate and 0.1M MES	Resolution 1.68 Å R-free 0.222
7ZBD HaloTag with TRaQ-G ligand Deposited 2022-03-23	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 1–290（290 aa）	Not recorded	GOL GLYCEROL × 1 CL CHLORIDE ION × 1 ILU [7-azanyl-10-[5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-(cyanocarbamoyl)phenyl]-5,5-dimethyl-benzo[b][1]benzosilin-3-ylidene]-methyl-azanium × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；291 K；20% v/v PEG 6000, 10% ethylene glycol, 0.1M magnesium chloride hexahydrate and 0.1M MES	Resolution 1.68 Å R-free 0.222
7ZIV X-ray structure of the haloalkane dehalogenase dead variant HaloTag7-D106A bound to a chloroalkane tetramethylrhodamine fluorophore ligand (CA-TMR) Deposited 2022-04-08	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 4–293（290 aa）	Mutation：D106A	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 18% (m/v) PEG 6000	Resolution 1.40 Å R-free 0.195
7ZIW X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butyltrifluoromethanesulfonamide tetramethylrhodamine ligand (TMR-T4) Deposited 2022-04-08	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 4–293（290 aa）	Not recorded	IYE [9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 22% (m/v) PEG 6000	Resolution 1.99 Å R-free 0.274
7ZIW X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butyltrifluoromethanesulfonamide tetramethylrhodamine ligand (TMR-T4) Deposited 2022-04-08	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 4–293（290 aa）	Not recorded	IYE [9-[2-carboxy-5-[2-[2-[4-(trifluoromethylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 22% (m/v) PEG 6000	Resolution 1.99 Å R-free 0.274
7ZIX X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butylmethanesulfonamide tetramethylrhodamine ligand (TMR-S4) Deposited 2022-04-08	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 4–293（290 aa）	Not recorded	IYU [9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 23% (m/v) PEG 6000	Resolution 2.39 Å R-free 0.222
7ZIX X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a butylmethanesulfonamide tetramethylrhodamine ligand (TMR-S4) Deposited 2022-04-08	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 4–293（290 aa）	Not recorded	IYU [9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 23% (m/v) PEG 6000	Resolution 2.39 Å R-free 0.222
7ZIY X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a pentyltrifluoromethanesulfonamide tetramethylrhodamine ligand (TMR-T5) Deposited 2022-04-08	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 4–293（290 aa）	Not recorded	IYI [9-[2-carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 0.2 M calcium acetate, 21% (m/v) PEG 8000	Resolution 1.70 Å R-free 0.224
7ZIY X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a pentyltrifluoromethanesulfonamide tetramethylrhodamine ligand (TMR-T5) Deposited 2022-04-08	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 4–293（290 aa）	Not recorded	IYI [9-[2-carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 0.2 M calcium acetate, 21% (m/v) PEG 8000	Resolution 1.70 Å R-free 0.224
7ZIZ X-ray structure of the dead variant haloalkane dehalogenase HaloTag7-D106A bound to a pentanol tetramethylrhodamine ligand (TMR-Hy5) Deposited 2022-04-08	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 4–293（290 aa）	Mutation：D106A	IYL [9-[2-carboxy-5-[2-[2-(5-oxidanylpentoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 19% (m/v) PEG 6000	Resolution 1.50 Å R-free 0.195
7ZJ0 X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a pentylmethanesulfonamide tetramethylrhodamine ligand (TMR-S5) Deposited 2022-04-08	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 4–293（290 aa）	Not recorded	IYO [9-[2-carboxy-5-[2-[2-[5-(methylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 GOL GLYCEROL × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 20% (m/v) PEG 6000	Resolution 1.50 Å R-free 0.205
7ZJ0 X-ray structure of the haloalkane dehalogenase HaloTag7 bound to a pentylmethanesulfonamide tetramethylrhodamine ligand (TMR-S5) Deposited 2022-04-08	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 4–293（290 aa）	Not recorded	IYO [9-[2-carboxy-5-[2-[2-[5-(methylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M MES pH 6.0, 1.0 M lithium chloride, 20% (m/v) PEG 6000	Resolution 1.50 Å R-free 0.205
8B6N X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 141-156 (cpHaloTagDelta) Deposited 2022-09-27	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 156–293（138 aa） Chain A 4–141（138 aa）	Not recorded	NHE 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M CHES pH 9.5, 1.0 M trisodium citrate with 40% (v/v) polypropylene glycol P400 additive	Resolution 2.30 Å R-free 0.250
8B6O X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 141-156 (cpHaloTagDelta) fused to M13 Deposited 2022-09-27	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 156–293（138 aa） Chain A 4–141（138 aa）	Not recorded	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M sodium acetate pH 4.5, 0.65 M sodium dihydrogen phosphate, 1.00 M dipotassium hydrogen phosphate	Resolution 2.00 Å R-free 0.249
8B6P X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 154-156 (cpHaloTag7_154-156) Deposited 2022-09-27	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 156–293（138 aa） Chain A 4–154（151 aa）	Not recorded	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M Bicine pH 9.0, 1.6 M ammonium sulfate	Resolution 1.10 Å R-free 0.149
8B6P X-ray structure of the haloalkane dehalogenase HaloTag7 circular permutated at positions 154-156 (cpHaloTag7_154-156) Deposited 2022-09-27	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 156–293（138 aa） Chain B 4–154（151 aa）	Not recorded	CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M Bicine pH 9.0, 1.6 M ammonium sulfate	Resolution 1.10 Å R-free 0.149
8B6Q X-ray structure of the haloalkane dehalogenase HaloTag7 with an insertion of Calmodulin-M13 fusion at position 154-156 that mimic the structure of CaProLa, an calcium gated protein labeling technology Deposited 2022-09-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 4–154（151 aa） Chain A 157–290（134 aa）	Not recorded	CL CHLORIDE ION × 1 CA CALCIUM ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.1 M MES pH 6.0, 0.2 M calcium acetate, 18% (m/v) PEG 8000	Resolution 2.60 Å R-free 0.318
8B6R X-ray structure of the haloalkane dehalogenase HaloTag7 labeled with a chloroalkane Cyanine3 fluorophore substrate Deposited 2022-09-27	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 4–293（290 aa）	Not recorded	PJI ~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 4 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.2 M magnesium acetate, 19% (m/v) PEG 3350	Resolution 1.50 Å R-free 0.192
8B6S X-ray structure of the haloalkane dehalogenase HaloTag7 fusion to the green fluorescent protein GFP (ChemoG1) labeled with a chloroalkane tetramethylrhodamine fluorophore substrate Deposited 2022-09-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 4–293（290 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.085 M Tris-HCl pH 8.5, 0.17 M sodium acetate, 15% (v/v) glycerol, 27% (m/v) PEG 4000	Resolution 1.80 Å R-free 0.201
8B6S X-ray structure of the haloalkane dehalogenase HaloTag7 fusion to the green fluorescent protein GFP (ChemoG1) labeled with a chloroalkane tetramethylrhodamine fluorophore substrate Deposited 2022-09-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain B 4–293（290 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.085 M Tris-HCl pH 8.5, 0.17 M sodium acetate, 15% (v/v) glycerol, 27% (m/v) PEG 4000	Resolution 1.80 Å R-free 0.201
8B6T X-ray structure of the interface optimized haloalkane dehalogenase HaloTag7 fusion to the green fluorescent protein GFP (ChemoG5-TMR) labeled with a chloroalkane tetramethylrhodamine fluorophore substrate Deposited 2022-09-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain A 4–293（290 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.2M magnesium chloride, 0.1 M Tris-HCl pH 8.5, 30% (m/v) PEG 4000	Resolution 2.00 Å R-free 0.245
8B6T X-ray structure of the interface optimized haloalkane dehalogenase HaloTag7 fusion to the green fluorescent protein GFP (ChemoG5-TMR) labeled with a chloroalkane tetramethylrhodamine fluorophore substrate Deposited 2022-09-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Insufficient information Monomer；Protein × 1 PDB declaration: monomeric	Chain B 4–293（290 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	OEH [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；0.2M magnesium chloride, 0.1 M Tris-HCl pH 8.5, 30% (m/v) PEG 4000	Resolution 2.00 Å R-free 0.245
8SW8 Crystal Structure of HaloTag7 bound to JF669-HaloTag ligand Deposited 2023-05-17	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 AAA 3–293（291 aa）	Mutation：HaloTag7 engineered mutations	XSR 1-[(4aM,10P)-7-(azetidin-1-yl)-10-[2-carboxy-3,4,6-trifluoro-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-5,5-dimethyldibenzo[b,e]silin-3(5H)-ylidene]azetidin-1-ium × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；0.2 M ammonium phosphate monobasic, 0.1 M TRIS pH 8.5, 50% v/v (+/-)-2-methyl-2,4-pentanediol	Resolution 1.90 Å R-free 0.246
9R40 HaloTag bound to compound MRC71 Deposited 2025-05-06	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 1–293（293 aa）	Not recorded	CL CHLORIDE ION × 1 A1JC1 (2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-~{N}-[(2~{R})-1-[2-[2-[2-[2-(6-chloranylhexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]-4-cyclohexyl-pyrrolidine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；291 K；25% PEG 4000, 0.1 M Na MES pH 6.5, 0.2 M Mg Chloride.	Resolution 2.04 Å R-free 0.286

41 other PDB entries and 72 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	DHAA_RHOSO
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 4–295； UniProt 2–293 Author chain B； PDBConstruct 4–295； UniProt 2–293

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	5y2y
Deposition date deposition_date	2017-07-27
Structure title title	Crystal structure of HaloTag (M175C) complexed with dansyl-PEG2-HaloTag ligand
Keywords keywords	halotag, haloalkane dehalogenase, Dansyl ligand, 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	27.25 Å
Radius of gyration Rg (electron density) rg_electron	26.22 Å
Forward intensity I(0) i0	67480300.00
Molecular weight molecular_weight	66829.0 kDa
Excluded volume excluded_volume	84532 Å³
Envelope volume envelope_volume	95525 Å³
Hydration-shell volume shell_volume	30515 Å³
Envelope diameter envelope_diameter	87.7 Å
Shell Rg shell_rg	33.56 Å
Envelope Rg envelope_rg	26.19 Å
Shape Rg shape_rg	26.23 Å
Total Rg total_rg	26.96 Å
Total atoms total_atoms	4730
Residues n_residues	583
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	83.7 Å
Rg (real space) rg_real	27.27 Å
Rg uncertainty (real space) rg_real_error	0.66 Å
I(0) (real space) i0_real	6.7480e+07
I(0) uncertainty (real space) i0_real_error	1.0650e+06
Rg (reciprocal space) rg_reciprocal	27.27 Å
I(0) (reciprocal space) i0_reciprocal	67480000.0000
Solution quality estimate total_estimate	0.8973
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	28.9 Å
Skewness Skewness skewness	0.361
Kurtosis Kurtosis kurtosis	-0.513
Angular range angular_range	— – 0.2900 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	35550000.0000
Real-space data points n_real_points	59
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.924; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.895

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	Haloalkane dehalogenase
Molecular weight formula_weight	33716.4 kDa
EC 编号 ec_number	3.8.1.5
Mutation mutation	;S2A, L47V, S58T, D78G, Y87F, L88M, C128F, A155T, E160K, A167V, A172T, K175C, C176G, K195N, A224E, N227D, E257K, T264A, H272N, Y273L, P291S, A292T ;
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	5048

SGSAEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYVWRNIIPHVAPTHRCIAPDLIGMGKSDKPDLGYFFDDHVRFMDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARETFQAFRTTDVGRKLIIDQNVFIEGTLPCGVVRPLTEVEMDHYREPFLNPVDREPLWRFPNELPIAGEPANIVALVEEYMDWLHQSPVPKLLFWGTPGVLIPPAEAARLAKSLPNCKAVDIGPGLNLLQEDNPDLIGSEIARWLSTLEISG

来源 Source

来源生物 organism	Rhodococcus sp.
NCBI Class编号 ncbi_taxonomy_id	1831
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 Entity 2 non-polymer

Description description	5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
Molecular weight formula_weight	422.6 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 3 Entity 3 non-polymer

Description description	CHLORIDE ION
Molecular weight formula_weight	35.5 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	318

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7. Fold Classification (SCOP + CATH) 5 domains

SCOP 2.08 (3 domains)

Domain ID domain_id	d5y2ya_
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.69 — alpha/beta-Hydrolases
Superfamily Superfamily superfamily	c.69.1 — alpha/beta-Hydrolases
Family Family family	c.69.1.8 — Haloalkane dehalogenase

Domain ID domain_id	d5y2yb1
Class class	c — Alpha and beta proteins (a/b)
Fold Fold fold	c.69 — alpha/beta-Hydrolases
Superfamily Superfamily superfamily	c.69.1 — alpha/beta-Hydrolases
Family Family family	c.69.1.8 — Haloalkane dehalogenase

Domain ID domain_id	d5y2yb2
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

CATH v4.4 (2 domains)

Domain ID domain_id	5y2yA00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	1820 — Alpha/Beta hydrolase fold, catalytic domain

Domain ID domain_id	5y2yB00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	50 — Rossmann fold
Homologous superfamily homologous superfamily	1820 — Alpha/Beta hydrolase fold, catalytic domain

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8. Citations (1)

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Unit-cell length a length_a	44.393 Å
Unit-cell length b length_b	72.355 Å
Unit-cell length c length_c	174.942 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	P 21 21 21
Space-group number int_tables_number	19
Crystal system crystal_system	—

Resolution resolution	2.270 Å
Low-resolution limit resolution_low	34.730 Å
R factor r_factor	0.1610
R_work r_work	0.1580
R_free r_free	0.2160

fit	/app/data/saxs_computation/y2/5y2y/5y2y.fit
pddf	/app/data/pr_computation/y2/5y2y/5y2y.pr.out
profile	/app/data/saxs_computation/y2/5y2y/5y2y.dat