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 4–293 | 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 |
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 6ZVU | 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 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 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
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 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
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 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
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 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
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 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
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 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）
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 |
| 5Y2Y Crystal structure of HaloTag (M175C) complexed with dansyl-PEG2-HaloTag ligand Deposited 2017-07-27 | 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
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 ; | 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 |
| 5Y2Y Crystal structure of HaloTag (M175C) complexed with dansyl-PEG2-HaloTag ligand Deposited 2017-07-27 | 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
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 ; | 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 |
| 6Y7A X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-tetramethylrhodamine fluorophore substrate Deposited 2020-02-28 | 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 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-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Bicine pH 9.0, 1.7 M ammonium sulfate
|
Resolution 3.10 Å R-free 0.259 |
| 6Y7B X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-carbopyronine fluorophore substrate Deposited 2020-02-28 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
4–293（290 aa）
|
Not recorded | OEK 4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$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 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-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Bicine pH 9.0, 1.7 M ammonium sulfate
|
Resolution 3.10 Å R-free 0.259 |
| 6Y7B X-ray structure of the Haloalkane dehalogenase HaloTag7 labeled with a chloroalkane-carbopyronine fluorophore substrate Deposited 2020-02-28 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
4–293（290 aa）
|
Not recorded | OEK 4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$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 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 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 |
| 6ZVV X-RAY STRUCTURE OF THE HALOALKANE DEHALOGENASE HALOTAG7-P174W LABELED WITH A CHLOROALKANE-TETRAMETHYLRHODAMINE FLUOROPHORE SUBSTRATE Deposited 2020-07-27 | 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 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 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 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 ligand/ion 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 ligand/ion 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 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 ligand/ion 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 ligand/ion 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 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 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 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 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 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 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 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 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 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 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 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 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
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 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
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 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 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 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 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 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 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 mutation/modification 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 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 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 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 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 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 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 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 ligand/ion 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 ligand/ion 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 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 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 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 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 73 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 2–291； UniProt 4–293 |
