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- PDB-5k0b: Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-ph... -

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Basic information

Entry
Database: PDB / ID: 5k0b
TitleCrystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole
ComponentsCatechol O-methyltransferase
KeywordsTRANSFERASE / METHYLTRANSFERASE / NEUROTRANSMITTER DEGRADATION / CATECHOL
Function / homology
Function and homology information


Enzymatic degradation of dopamine by COMT / Enzymatic degradation of Dopamine by monoamine oxidase / positive regulation of homocysteine metabolic process / Methylation / norepinephrine secretion / response to dopamine / mastication / catechol-containing compound metabolic process / catecholamine catabolic process / catechol O-methyltransferase activity ...Enzymatic degradation of dopamine by COMT / Enzymatic degradation of Dopamine by monoamine oxidase / positive regulation of homocysteine metabolic process / Methylation / norepinephrine secretion / response to dopamine / mastication / catechol-containing compound metabolic process / catecholamine catabolic process / catechol O-methyltransferase activity / renal sodium excretion / : / : / S-adenosylhomocysteine metabolic process / catechol O-methyltransferase / renal filtration / developmental process / renin secretion into blood stream / dopamine secretion / negative regulation of dopamine metabolic process / renal albumin absorption / catecholamine metabolic process / habituation / artery development / response to salt / short-term memory / S-adenosylmethionine metabolic process / cerebellar cortex morphogenesis / dopamine catabolic process / norepinephrine metabolic process / cellular response to phosphate starvation / glomerulus development / fear response / multicellular organismal reproductive process / synaptic transmission, dopaminergic / response to angiotensin / cellular response to cocaine / estrogen metabolic process / exploration behavior / response to food / cholesterol efflux / response to temperature stimulus / response to pain / response to corticosterone / prostaglandin metabolic process / glycogen metabolic process / dopamine metabolic process / startle response / detection of temperature stimulus involved in sensory perception of pain / : / behavioral fear response / multicellular organismal response to stress / response to amphetamine / : / learning / response to cytokine / kidney development / female pregnancy / negative regulation of smooth muscle cell proliferation / visual learning / multicellular organism growth / response to organic cyclic compound / response to toxic substance / memory / cognition / regulation of blood pressure / response to wounding / response to estrogen / gene expression / cell body / postsynapse / methylation / postsynaptic membrane / vesicle / response to oxidative stress / response to lipopolysaccharide / dendritic spine / learning or memory / response to hypoxia / response to xenobiotic stimulus / axon / glutamatergic synapse / dendrite / magnesium ion binding / membrane / cytosol
Similarity search - Function
Catechol O-methyltransferase, eukaryotic / O-methyltransferase / Class I-like SAM-dependent O-methyltransferase / SAM-dependent O-methyltransferase class I-type profile. / Vaccinia Virus protein VP39 / S-adenosyl-L-methionine-dependent methyltransferase superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Chem-6PS / : / PHOSPHATE ION / Catechol O-methyltransferase
Similarity search - Component
Biological speciesRattus norvegicus (Norway rat)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.36 Å
AuthorsEhler, A. / Rodriguez-Sarmiento, R.M. / Rudolph, M.G.
CitationJournal: J. Med. Chem. / Year: 2016
Title: Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
Authors: Lerner, C. / Jakob-Roetne, R. / Buettelmann, B. / Ehler, A. / Rudolph, M. / Rodriguez Sarmiento, R.M.
History
DepositionMay 17, 2016Deposition site: RCSB / Processing site: PDBE
Revision 1.0Sep 7, 2016Provider: repository / Type: Initial release
Revision 1.1Oct 12, 2016Group: Database references
Revision 1.2Dec 21, 2016Group: Database references
Revision 1.3Jun 12, 2019Group: Data collection / Structure summary
Category: audit_author / database_PDB_rev / database_PDB_rev_record
Item: _audit_author.name
Revision 1.4May 8, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Catechol O-methyltransferase
B: Catechol O-methyltransferase
C: Catechol O-methyltransferase
D: Catechol O-methyltransferase
E: Catechol O-methyltransferase
F: Catechol O-methyltransferase
G: Catechol O-methyltransferase
H: Catechol O-methyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)200,65856
Polymers194,5508
Non-polymers6,10748
Water12,412689
1
A: Catechol O-methyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,9657
Polymers24,3191
Non-polymers6476
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Catechol O-methyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0969
Polymers24,3191
Non-polymers7778
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Catechol O-methyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,3719
Polymers24,3191
Non-polymers1,0538
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Catechol O-methyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0827
Polymers24,3191
Non-polymers7636
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Catechol O-methyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,2508
Polymers24,3191
Non-polymers9317
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Catechol O-methyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,9184
Polymers24,3191
Non-polymers6003
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: Catechol O-methyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)24,8875
Polymers24,3191
Non-polymers5684
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: Catechol O-methyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0887
Polymers24,3191
Non-polymers7696
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)222.095, 222.095, 123.085
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number169
Space group name H-MP61

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein
Catechol O-methyltransferase


Mass: 24318.801 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rattus norvegicus (Norway rat) / Gene: Comt / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P22734, catechol O-methyltransferase

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Non-polymers , 7 types, 737 molecules

#2: Chemical
ChemComp-6PS / 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole


Mass: 283.391 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C16H17N3S
#3: Chemical
ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: PO4
#4: Chemical
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: K
#5: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Cl
#6: Chemical
ChemComp-CXS / 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID


Mass: 221.317 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C9H19NO3S / Comment: pH buffer*YM
#7: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H6O2
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 689 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 4.52 Å3/Da / Density % sol: 72.76 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop
Details: 0.1 M TRIS-HCL pH 7, 1.8 M ammonium sulfate, 0.2 M NaCl

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.99998 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Feb 5, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.99998 Å / Relative weight: 1
ReflectionResolution: 2.36→48.95 Å / Num. obs: 141537 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 10.4 % / Biso Wilson estimate: 51.72 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.187 / Net I/σ(I): 11.09
Reflection shell
Resolution (Å)Highest resolution (Å)Rmerge(I) obsMean I/σ(I) obsDiffraction-ID% possible all
2.36-2.422.0091.19199.9
2.42-2.491.7131.43199.9
2.49-2.561.4581.73199.9
2.56-2.641.1942.19199.9
2.64-2.730.9942.74199.9
2.73-2.820.8153.51199.9
2.82-2.930.6684.311100
2.93-3.050.5275.51199.9
3.05-3.180.387.371100
3.18-3.340.26810.161100
3.34-3.520.19313.591100
3.52-3.730.1417.49199.9
3.73-3.990.11320.31100
3.99-4.310.08524.621100
4.31-4.720.07129.31100
4.72-5.280.07428.241100
5.28-6.090.08225.031100
6.09-7.460.0729.11100
7.46-10.550.04540.25199.6
10.550.03846.07198.6

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Processing

Software
NameVersionClassification
XSCALEdata scaling
PDB_EXTRACT3.2data extraction
PHENIXrefinement
XDSdata reduction
PHENIXphasing
RefinementResolution: 2.36→48.085 Å / SU ML: 0.29 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.62
RfactorNum. reflection% reflection
Rfree0.195 7089 5.01 %
Rwork0.1547 --
obs0.1567 141376 99.85 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 158.96 Å2 / Biso mean: 51.5309 Å2 / Biso min: 17.79 Å2
Refinement stepCycle: final / Resolution: 2.36→48.085 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13494 0 368 689 14551
Biso mean--56.77 48.71 -
Num. residues----1722
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
15.5138-0.737-1.14084.34661.75575.28020.04580.27660.1336-0.41510.01630.5549-0.2133-0.1673-0.07630.485-0.06850.00010.27160.04280.371985.003350.2489-18.9878
28.22511.7966-2.03372.3182-0.68891.4748-0.60610.02660.3072-0.62040.23620.3735-0.07270.13120.41860.56-0.0419-0.01570.28550.00830.246794.435462.2206-18.2622
31.94430.41740.42581.75120.62662.0427-0.18590.0776-0.2659-0.18920.0954-0.04770.33590.21260.08780.47010.01630.09060.2908-0.00060.28101.337153.9128-13.8681
41.9851.40590.89343.11121.11142.05410.0159-0.0747-0.40970.21840.0461-0.24920.38730.1327-0.06040.41030.03170.06090.27780.06460.3189102.34150.7313-7.7953
58.0712-2.23620.02324.35020.86323.2835-0.0622-0.5864-0.11650.81130.0206-0.10830.00520.21190.01950.5180.0213-0.01480.30220.06990.2096104.264263.94010.8149
61.7906-0.09810.91911.6936-0.1921.8625-0.1102-0.0747-0.04650.0486-0.026-0.1994-0.11170.04420.12590.3097-0.00930.05260.23520.01890.1931104.310970.1428-7.4393
73.6191-1.1047-3.01563.34820.21423.4344-0.4126-0.3114-0.39650.2230.0790.38930.34390.39370.28810.2483-0.04360.0080.35860.04410.306275.796772.8795-1.7739
86.37521.89471.34020.65290.57742.1372-0.42390.32461.0406-0.16920.15140.2289-0.5415-0.14190.24810.30180.069-0.03020.2506-0.02610.406566.346541.81011.9216
97.92572.1364-4.34235.7619-1.76167.5509-0.19680.7792-0.5191-0.65860.00550.58440.2798-0.51640.20570.35720.0617-0.1360.3284-0.11680.455159.479733.7405-2.7529
102.10462.4914-0.77186.972-1.60321.75570.15310.0588-0.1211-0.6106-0.32650.4610.027-0.09050.15430.34380.0487-0.05030.3038-0.09010.428364.73722.3797-2.4815
111.1398-0.46610.96251.533-0.03461.39620.0448-0.07890.18940.0538-0.14320.44270.1314-0.20310.10210.30830.01340.03620.303-0.08520.454263.61922.90388.9144
120.732-0.16890.5940.0743-0.19870.5442-0.1420.2334-0.051-0.19950.0370.2108-0.07950.00990.05590.27640.0560.02050.3046-0.10570.39764.250534.97289.9082
139.3452-3.34462.3832.9527-1.30663.2419-0.2826-0.8483-0.0920.46390.1210.5632-0.0403-0.51670.14090.32780.00360.0770.3373-0.12130.471562.915627.414614.8504
143.23710.9328-0.15523.18880.02352.47090.0946-0.322-0.00710.4623-0.02530.11250.15080.0013-0.05320.30330.01440.03290.2146-0.04710.270374.241916.724314.4299
151.0258-0.4986-0.11540.45710.43142.4150.0665-0.0692-0.12750.1475-0.02080.1717-0.02560.06630.00720.2795-0.02720.03980.1898-0.04250.350872.571512.76825.5668
163.5939-2.50922.31212.0327-1.34874.09270.2275-0.116-0.2973-0.05610.08320.25410.21660.0898-0.3320.37810.00290.03460.2369-0.06650.360976.05327.1450.8836
171.33752.0953-0.80213.2269-0.87431.83940.0523-0.1291-0.0269-0.44660.0081-0.25770.09560.1911-0.04620.52360.00360.0770.29210.00590.673287.681628.7093-14.814
186.7052-2.21480.05483.09071.15922.56690.04351.12860.1139-0.42250.13330.4770.0928-0.3828-0.14750.3918-0.0742-0.05740.57920.09710.345166.529779.4793-22.9063
193.54051.19510.02292.27-0.05581.20730.08220.20580.34010.09280.02730.4387-0.0124-0.1817-0.1080.32070.00320.0630.35950.07270.378566.295882.5252-7.6207
206.72961.72292.89680.44450.72031.2708-0.33061.00970.973-0.44660.23130.168-0.17980.02350.08410.3732-0.03680.00850.4430.2130.447970.092289.1299-18.6617
219.6871.10014.92834.56690.67195.9478-0.21960.1260.9763-0.13060.35720.3547-0.9277-0.1979-0.05430.43510.02450.12470.37750.14330.510168.379993.3808-10.9718
224.4858-0.1751-2.00082.96080.17473.42170.4583-0.16470.68770.3293-0.07950.1208-0.60750.0618-0.3940.4329-0.0140.16280.32890.01060.412975.008591.885-0.1978
233.5380.19450.95226.25570.51570.29480.2867-0.44190.3491-0.03740.0805-0.0853-0.40420.4112-0.38840.326-0.02990.07840.44190.02220.286281.036684.06263.8757
241.7316-0.1457-0.42352.5993-0.01920.83240.1468-0.50160.1198-0.10.06910.0231-0.23280.2832-0.21310.34-0.00450.07920.40620.01840.297273.192580.53563.3864
254.8480.59741.09034.04990.90063.9783-0.3192-0.6383-0.46220.52370.11630.3361-0.15940.37640.2120.4444-0.01480.12910.44730.11090.323874.592774.25288.5465
261.5988-1.113-0.69221.6239-0.29231.29120.1776-0.2581-0.04730.1519-0.0993-0.06770.00780.0483-0.09270.3367-0.060.02380.25920.06140.252295.358370.5673-10.3453
273.79020.35571.52532.2766-0.83057.1615-0.25810.27330.32310.4732-0.0842-0.5295-0.42611.33610.35160.4852-0.0979-0.17320.55750.07730.5046121.479882.032812.2783
282.5980.39361.43962.69260.83043.6786-0.075-0.44390.27230.7359-0.3135-0.1623-0.0735-0.1440.36550.6163-0.0875-0.10260.4801-0.01130.3504108.708582.813618.0848
292.5039-0.2078-1.00731.2757-0.01652.1013-0.2627-0.56240.06260.4911-0.49860.8970.6276-1.0450.58470.6677-0.1560.11630.8828-0.25760.481793.638680.837415.1639
302.1036-0.6873-0.23662.20290.17883.4938-0.2357-0.3730.63240.2061-0.60460.7929-0.8322-1.5010.65890.66830.155-0.14120.8133-0.37930.691494.049893.97213.6091
311.5417-0.4509-0.52621.9024-1.07411.9306-0.2276-0.0291-0.02170.19680.1385-0.2508-0.32920.12540.19440.33110.0268-0.01750.22690.02130.2658100.463385.7308-12.421
322.7257-0.6389-1.30522.5799-1.78756.4137-0.53380.86230.15-1.76140.6931.2162-0.0144-0.5791-0.24611.2412-0.3443-0.4070.82480.21060.828572.732129.0874-34.5074
333.91020.9591.88823.9305-0.54992.3376-0.5910.1337-0.0397-1.00380.56910.10630.2315-0.52730.00670.8095-0.10530.00860.45810.04280.425284.701633.7259-26.5664
340.25990.5424-0.30632.048-1.33391.0305-0.56780.7735-0.9303-2.84970.7101-0.98230.9029-0.25130.33611.6551-0.24330.53080.5612-0.29840.630789.417320.3238-31.9772
350.4543-0.9094-0.14092.2706-0.31361.8159-0.17710.1886-0.5799-0.4396-0.3081-1.54490.29110.37650.42090.5359-0.00440.24870.34550.05020.944996.233424.499-16.4055
363.48460.7617-0.74020.35020.27851.17990.22650.07050.0568-0.1827-0.0510.72460.19680.449-0.2510.3799-0.0086-0.01890.2132-0.07630.294274.074314.8626-3.4229
374.3691-0.5116-0.95434.04330.435.88250.0654-0.58890.27870.83480.0331-1.16760.0070.7254-0.07520.4252-0.0545-0.23320.4570.04030.5563118.1981102.3772-15.5674
382.77021.37781.05055.17712.06365.76750.0204-0.3325-0.13330.4469-0.3708-0.59840.00410.03920.33140.3107-0.0128-0.04370.35870.08420.3989110.193489.4492-17.4973
392.90740.0880.14113.5435-0.3260.8128-0.09540.15940.1453-0.09750.0332-0.1804-0.00380.07920.0450.2532-0.0235-0.02350.29870.04560.2071103.061598.9324-26.7094
404.24871.01820.51395.9171.22339.6007-0.11020.24090.30510.04040.19570.5915-0.1917-0.17550.00350.23850.00880.03930.28630.09070.282789.173493.1711-20.1076
412.0688-0.1646-0.57381.6325-1.25291.5738-0.0750.0037-0.0710.01150.1030.07950.1659-0.0627-0.02870.3264-0.0140.00780.28050.01920.21994.345584.3538-19.3236
421.68680.07760.29033.9541.8163.6823-0.0895-0.45310.67290.0235-0.2260.2603-1.2165-0.53360.14750.66040.1487-0.17370.4909-0.12840.5678100.993993.63487.6855
437.0581.4528-0.74723.0721-1.02173.06520.0701-0.5482-0.13650.04660.0585-0.26540.18840.3947-0.08130.3801-0.0264-0.0850.2802-0.0780.554972.768-22.6594-9.9858
444.283-2.40.58642.58770.42841.2383-0.00080.241-0.3970.1773-0.11760.1181-0.13780.02860.11420.4312-0.055-0.03150.2859-0.07780.571769.6268-7.8632-8.8033
452.03380.57030.20443.3150.36161.381-0.12370.3639-0.1242-1.05960.1390.4027-0.1711-0.0452-0.02680.6695-0.0655-0.1450.3365-0.0980.500465.7857-10.3779-23.0274
462.39351.23670.38221.98-0.37962.1447-0.16550.28360.1123-0.92730.13090.346-0.340.01610.00890.6914-0.0614-0.08540.2756-0.07050.444971.58965.7092-19.8359
475.8594-0.4446-0.04531.80191.64211.54220.13460.3995-0.654-0.08120.0448-0.3428-0.03950.1131-0.19970.3670.04110.00710.2834-0.08150.453696.206-3.5912-7.8476
485.24630.00511.40483.0659-0.8544.68120.2452-0.9225-0.77610.41970.14880.22220.59370.0573-0.38440.51070.0473-0.02120.72220.19690.56591.2059-9.524413.3655
494.01810.2917-0.01742.4015-1.04772.14390.148-1.01530.03840.40190.0661-0.3679-0.07450.5267-0.22760.38640.0047-0.07810.5598-0.12410.3911102.03810.36138.3632
503.4185-1.011-0.75952.0717-0.73462.31760.2739-0.3510.72460.113-0.0447-0.3566-0.47540.4524-0.1880.3862-0.05190.05220.3495-0.15910.5627101.67448.5843-3.298
511.98710.68660.55244.9186-1.2432.81150.08550.2284-0.0085-0.25150.0011-0.2409-0.19730.2531-0.0910.34860.01480.10130.3489-0.10310.4237103.63810.1389-14.2482
522.50371.80680.17761.95790.48060.87480.03930.11980.1669-0.69070.00170.14670.1050.0393-0.08950.54830.0012-0.00550.2807-0.09760.338575.73551.6011-11.2978
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 35 )A3 - 35
2X-RAY DIFFRACTION2chain 'A' and (resid 36 through 57 )A36 - 57
3X-RAY DIFFRACTION3chain 'A' and (resid 58 through 92 )A58 - 92
4X-RAY DIFFRACTION4chain 'A' and (resid 93 through 143 )A93 - 143
5X-RAY DIFFRACTION5chain 'A' and (resid 144 through 156 )A144 - 156
6X-RAY DIFFRACTION6chain 'A' and (resid 157 through 195 )A157 - 195
7X-RAY DIFFRACTION7chain 'A' and (resid 196 through 216 )A196 - 216
8X-RAY DIFFRACTION8chain 'B' and (resid 2 through 16 )B2 - 16
9X-RAY DIFFRACTION9chain 'B' and (resid 17 through 35 )B17 - 35
10X-RAY DIFFRACTION10chain 'B' and (resid 36 through 57 )B36 - 57
11X-RAY DIFFRACTION11chain 'B' and (resid 58 through 92 )B58 - 92
12X-RAY DIFFRACTION12chain 'B' and (resid 93 through 106 )B93 - 106
13X-RAY DIFFRACTION13chain 'B' and (resid 107 through 118 )B107 - 118
14X-RAY DIFFRACTION14chain 'B' and (resid 119 through 156 )B119 - 156
15X-RAY DIFFRACTION15chain 'B' and (resid 157 through 176 )B157 - 176
16X-RAY DIFFRACTION16chain 'B' and (resid 177 through 195 )B177 - 195
17X-RAY DIFFRACTION17chain 'B' and (resid 196 through 216 )B196 - 216
18X-RAY DIFFRACTION18chain 'C' and (resid 3 through 35 )C3 - 35
19X-RAY DIFFRACTION19chain 'C' and (resid 36 through 92 )C36 - 92
20X-RAY DIFFRACTION20chain 'C' and (resid 93 through 106 )C93 - 106
21X-RAY DIFFRACTION21chain 'C' and (resid 107 through 118 )C107 - 118
22X-RAY DIFFRACTION22chain 'C' and (resid 119 through 143 )C119 - 143
23X-RAY DIFFRACTION23chain 'C' and (resid 144 through 156 )C144 - 156
24X-RAY DIFFRACTION24chain 'C' and (resid 157 through 176 )C157 - 176
25X-RAY DIFFRACTION25chain 'C' and (resid 177 through 195 )C177 - 195
26X-RAY DIFFRACTION26chain 'C' and (resid 196 through 218 )C196 - 218
27X-RAY DIFFRACTION27chain 'D' and (resid 3 through 35 )D3 - 35
28X-RAY DIFFRACTION28chain 'D' and (resid 36 through 118 )D36 - 118
29X-RAY DIFFRACTION29chain 'D' and (resid 119 through 156 )D119 - 156
30X-RAY DIFFRACTION30chain 'D' and (resid 157 through 195 )D157 - 195
31X-RAY DIFFRACTION31chain 'D' and (resid 196 through 218 )D196 - 218
32X-RAY DIFFRACTION32chain 'E' and (resid 3 through 35 )E3 - 35
33X-RAY DIFFRACTION33chain 'E' and (resid 36 through 57 )E36 - 57
34X-RAY DIFFRACTION34chain 'E' and (resid 58 through 143 )E58 - 143
35X-RAY DIFFRACTION35chain 'E' and (resid 144 through 195 )E144 - 195
36X-RAY DIFFRACTION36chain 'E' and (resid 196 through 219 )E196 - 219
37X-RAY DIFFRACTION37chain 'F' and (resid 3 through 35 )F3 - 35
38X-RAY DIFFRACTION38chain 'F' and (resid 36 through 57 )F36 - 57
39X-RAY DIFFRACTION39chain 'F' and (resid 58 through 143 )F58 - 143
40X-RAY DIFFRACTION40chain 'F' and (resid 144 through 156 )F144 - 156
41X-RAY DIFFRACTION41chain 'F' and (resid 157 through 195 )F157 - 195
42X-RAY DIFFRACTION42chain 'F' and (resid 196 through 216 )F196 - 216
43X-RAY DIFFRACTION43chain 'G' and (resid 3 through 35 )G3 - 35
44X-RAY DIFFRACTION44chain 'G' and (resid 36 through 57 )G36 - 57
45X-RAY DIFFRACTION45chain 'G' and (resid 58 through 143 )G58 - 143
46X-RAY DIFFRACTION46chain 'G' and (resid 144 through 195 )G144 - 195
47X-RAY DIFFRACTION47chain 'G' and (resid 196 through 216 )G196 - 216
48X-RAY DIFFRACTION48chain 'H' and (resid 3 through 42 )H3 - 42
49X-RAY DIFFRACTION49chain 'H' and (resid 43 through 118 )H43 - 118
50X-RAY DIFFRACTION50chain 'H' and (resid 119 through 176 )H119 - 176
51X-RAY DIFFRACTION51chain 'H' and (resid 177 through 195 )H177 - 195
52X-RAY DIFFRACTION52chain 'H' and (resid 196 through 218 )H196 - 218

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