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- PDB-7ta1: Human Ornithine Aminotransferase (hOAT) soaked with gamma-Aminobu... -

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Basic information

Entry
Database: PDB / ID: 7ta1
TitleHuman Ornithine Aminotransferase (hOAT) soaked with gamma-Aminobutyric acid
ComponentsOrnithine aminotransferase, mitochondrial
KeywordsTRANSFERASE / Human Ornithine Aminotransferase / hOAT / OAT / PLP / GABA / gamma-aminobutyric acid / soaking
Function / homology
Function and homology information


arginine catabolic process to proline via ornithine / ornithine aminotransferase activity / ornithine aminotransferase / arginine catabolic process to glutamate / L-proline biosynthetic process / Glutamate and glutamine metabolism / visual perception / pyridoxal phosphate binding / mitochondrial matrix / mitochondrion ...arginine catabolic process to proline via ornithine / ornithine aminotransferase activity / ornithine aminotransferase / arginine catabolic process to glutamate / L-proline biosynthetic process / Glutamate and glutamine metabolism / visual perception / pyridoxal phosphate binding / mitochondrial matrix / mitochondrion / nucleoplasm / identical protein binding / cytoplasm
Similarity search - Function
Ornithine aminotransferase / : / Aminotransferases class-III pyridoxal-phosphate attachment site. / Aminotransferase class-III / Aminotransferase class-III / Pyridoxal phosphate-dependent transferase, small domain / Pyridoxal phosphate-dependent transferase, major domain / Pyridoxal phosphate-dependent transferase
Similarity search - Domain/homology
PYRIDOXAL-5'-PHOSPHATE / Chem-PLZ / Ornithine aminotransferase, mitochondrial
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsButrin, A. / Wawrzak, Z. / Liu, D.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Cancer Institute (NIH/NCI)1R01CA260250-01 United States
CitationJournal: J.Biol.Chem. / Year: 2022
Title: Determination of the pH dependence, substrate specificity, and turnovers of alternative substrates for human ornithine aminotransferase.
Authors: Butrin, A. / Butrin, A. / Wawrzak, Z. / Moran, G.R. / Liu, D.
History
DepositionDec 20, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 4, 2022Provider: repository / Type: Initial release
Revision 1.1Jun 8, 2022Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.title / _citation_author.name
Revision 1.2Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Ornithine aminotransferase, mitochondrial
B: Ornithine aminotransferase, mitochondrial
C: Ornithine aminotransferase, mitochondrial
D: Ornithine aminotransferase, mitochondrial
E: Ornithine aminotransferase, mitochondrial
F: Ornithine aminotransferase, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)293,39312
Polymers291,5626
Non-polymers1,8316
Water16,141896
1
A: Ornithine aminotransferase, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,9282
Polymers48,5941
Non-polymers3341
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Ornithine aminotransferase, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,9282
Polymers48,5941
Non-polymers3341
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Ornithine aminotransferase, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,9282
Polymers48,5941
Non-polymers3341
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Ornithine aminotransferase, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,9282
Polymers48,5941
Non-polymers3341
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Ornithine aminotransferase, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,8412
Polymers48,5941
Non-polymers2471
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Ornithine aminotransferase, mitochondrial
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,8412
Polymers48,5941
Non-polymers2471
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)114.607, 114.607, 349.326
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number152
Space group name H-MP3121
Space group name HallP312"
Symmetry operation#1: x,y,z
#2: -y,x-y,z+1/3
#3: -x+y,-x,z+2/3
#4: x-y,-y,-z+2/3
#5: -x,-x+y,-z+1/3
#6: y,x,-z
Components on special symmetry positions
IDModelComponents
11B-689-

HOH

21C-672-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 38 through 63 or resid 65...
d_2ens_1(chain "B" and (resid 38 through 63 or resid 65...
d_3ens_1(chain "C" and (resid 38 through 63 or resid 65...
d_4ens_1(chain "D" and (resid 38 through 63 or resid 65...
d_5ens_1(chain "E" and (resid 38 through 63 or resid 65...
d_6ens_1(chain "F" and (resid 38 through 63 or resid 65...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1PROGLUA3 - 28
d_12ens_1GLYGLYA30 - 40
d_13ens_1LYSASPA42 - 71
d_14ens_1LEUTHRA73 - 93
d_15ens_1LEUTYRA95 - 131
d_16ens_1ALAGLYA133 - 144
d_17ens_1THRLEUA146 - 211
d_18ens_1GLYARGA213 - 215
d_19ens_1LEUTHRA217 - 219
d_110ens_1HISHISA221
d_111ens_1VALARGA223 - 239
d_112ens_1LEUGLUA241 - 306
d_113ens_1GLUALAA308 - 311
d_114ens_1ASNMETA313 - 326
d_115ens_1LEUGLYA328 - 338
d_116ens_1GLYILEA340 - 347
d_117ens_1GLUTHRA349 - 350
d_118ens_1ASPILEA352 - 385
d_119ens_1GLUILEA387 - 394
d_120ens_1ILEASNA396 - 398
d_121ens_1THRPHEA400 - 404
d_21ens_1PROGLUC3 - 28
d_22ens_1GLYGLYC30 - 40
d_23ens_1LYSASPC42 - 71
d_24ens_1LEUTHRC73 - 93
d_25ens_1LEUTYRC95 - 131
d_26ens_1ALAGLYC133 - 144
d_27ens_1THRLEUC146 - 211
d_28ens_1GLYARGC213 - 215
d_29ens_1LEUTHRC217 - 219
d_210ens_1HISHISC221
d_211ens_1VALARGC223 - 239
d_212ens_1LEUGLUC241 - 306
d_213ens_1GLUALAC308 - 311
d_214ens_1ASNMETC313 - 326
d_215ens_1LEUGLYC328 - 338
d_216ens_1GLYILEC340 - 347
d_217ens_1GLUTHRC349 - 350
d_218ens_1ASPILEC352 - 385
d_219ens_1GLUILEC387 - 394
d_220ens_1ILEASNC396 - 398
d_221ens_1THRPHEC400 - 404
d_31ens_1PROGLUE3 - 28
d_32ens_1GLYGLYE30 - 40
d_33ens_1LYSASPE42 - 71
d_34ens_1LEUTHRE73 - 93
d_35ens_1LEUTYRE95 - 131
d_36ens_1ALAGLYE133 - 144
d_37ens_1THRLEUE146 - 211
d_38ens_1GLYARGE213 - 215
d_39ens_1LEUTHRE217 - 219
d_310ens_1HISHISE221
d_311ens_1VALARGE223 - 239
d_312ens_1LEUGLUE241 - 306
d_313ens_1GLUALAE308 - 311
d_314ens_1ASNMETE313 - 326
d_315ens_1LEUGLYE328 - 338
d_316ens_1GLYILEE340 - 347
d_317ens_1GLUTHRE349 - 350
d_318ens_1ASPILEE352 - 385
d_319ens_1GLUILEE387 - 394
d_320ens_1ILEASNE396 - 398
d_321ens_1THRPHEE400 - 404
d_41ens_1PROGLUG1 - 26
d_42ens_1GLYGLYG28 - 38
d_43ens_1LYSASPG40 - 69
d_44ens_1LEUTHRG71 - 91
d_45ens_1LEUTYRG93 - 129
d_46ens_1ALAGLYG131 - 142
d_47ens_1THRLEUG144 - 209
d_48ens_1GLYARGG211 - 213
d_49ens_1LEUTHRG215 - 217
d_410ens_1HISHISG219
d_411ens_1VALARGG221 - 237
d_412ens_1LEUGLUG239 - 304
d_413ens_1GLUALAG306 - 309
d_414ens_1ASNMETG311 - 324
d_415ens_1LEUGLYG326 - 336
d_416ens_1GLYILEG338 - 345
d_417ens_1GLUTHRG347 - 348
d_418ens_1ASPILEG350 - 383
d_419ens_1GLUILEG385 - 392
d_420ens_1ILEASNG394 - 396
d_421ens_1THRPHEG398 - 402
d_51ens_1PROGLUI3 - 28
d_52ens_1GLYGLYI30 - 40
d_53ens_1LYSASPI42 - 71
d_54ens_1LEUTHRI73 - 93
d_55ens_1LEUTYRI95 - 131
d_56ens_1ALAGLYI133 - 144
d_57ens_1THRLEUI146 - 211
d_58ens_1GLYARGI213 - 215
d_59ens_1LEUTHRI217 - 219
d_510ens_1HISHISI221
d_511ens_1VALARGI223 - 239
d_512ens_1LEUGLUI241 - 306
d_513ens_1GLUALAI308 - 311
d_514ens_1ASNMETI313 - 326
d_515ens_1LEUGLYI328 - 338
d_516ens_1GLYILEI340 - 347
d_517ens_1GLUTHRI349 - 350
d_518ens_1ASPILEI352 - 385
d_519ens_1GLUILEI387 - 394
d_520ens_1ILEASNI396 - 398
d_521ens_1THRPHEI400 - 404
d_61ens_1PROGLUK2 - 27
d_62ens_1GLYGLYK29 - 39
d_63ens_1LYSASPK41 - 70
d_64ens_1LEUTHRK72 - 92
d_65ens_1LEUTYRK94 - 130
d_66ens_1ALAGLYK132 - 143
d_67ens_1THRLEUK145 - 210
d_68ens_1GLYARGK212 - 214
d_69ens_1LEUTHRK216 - 218
d_610ens_1HISHISK220
d_611ens_1VALARGK222 - 238
d_612ens_1LEUGLUK240 - 305
d_613ens_1GLUALAK307 - 310
d_614ens_1ASNMETK312 - 325
d_615ens_1LEUGLYK327 - 337
d_616ens_1GLYILEK339 - 346
d_617ens_1GLUTHRK348 - 349
d_618ens_1ASPILEK351 - 384
d_619ens_1GLUILEK386 - 393
d_620ens_1ILEASNK395 - 397
d_621ens_1THRPHEK399 - 403

NCS oper:
IDCodeMatrixVector
1given(-0.467111201002, -0.86554962012, -0.180640474444), (0.7886411671, -0.500221443021, 0.357524289381), (-0.399815251652, 0.024543085609, 0.916267101611)62.0881625356, 88.2607778301, 15.6957044773
2given(-0.447359540495, 0.866945335598, -0.21971624112), (0.807846995215, 0.497112640438, 0.31664215613), (0.383735161081, -0.035844215721, -0.92274726678)-115.746952175, -6.12128101681, 277.693043676
3given(-0.385922664649, 0.819440132151, -0.423770653457), (-0.902284707203, -0.430982308461, -0.0116857580469), (-0.192213433603, 0.377851981092, 0.905694140606)-37.4412900711, 98.517879104, -14.9529946766
4given(-0.526845016615, -0.84962875396, 0.0237762257953), (-0.849631073021, 0.527213967803, 0.0131328561152), (-0.0236932105181, -0.0132820404367, -0.999631041523)99.8727207084, -5.62781884659, 293.416262951
5given(0.980567259532, -0.0273632681091, 0.194265542731), (0.10001853423, 0.921597938816, -0.375038040712), (-0.168772457305, 0.387180178636, 0.906425599223)-14.2713158005, 19.8479443579, -73.2608450312

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Components

#1: Protein
Ornithine aminotransferase, mitochondrial / Ornithine delta-aminotransferase / Ornithine--oxo-acid aminotransferase


Mass: 48593.668 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: OAT / Production host: Escherichia coli (E. coli) / References: UniProt: P04181, ornithine aminotransferase
#2: Chemical
ChemComp-PLZ / 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]BUTANOIC ACID


Mass: 334.262 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C12H19N2O7P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical ChemComp-PLP / PYRIDOXAL-5'-PHOSPHATE / VITAMIN B6 Phosphate


Mass: 247.142 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H10NO6P / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 896 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.27 Å3/Da / Density % sol: 45.85 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.8
Details: Once hOAT was purified, it was transferred to a 10 kDa centrifugal filter tube and concentrated to ~6 mg/mL. The holoenzyme crystals were first grown via a hanging drop vapor diffusion ...Details: Once hOAT was purified, it was transferred to a 10 kDa centrifugal filter tube and concentrated to ~6 mg/mL. The holoenzyme crystals were first grown via a hanging drop vapor diffusion method. Each drop contained 2 uL of protein and 2 uL of well solution. The best crystallization condition contained 8% PEG 6000, 100 mM NaCl, 5% glycerol, and 50 mM Tricine pH 7.8. Once holoenzyme crystals reached their maximum size within seven days, 1 uL of 10 mM GABA was added to the drop with crystals. The crystals were soaked for different time periods from 50 minutes to 2.5 hours. After soaking, crystals were transferred into a cryoprotective solution (well solution supplemented with 30% glycerol), and then flash-frozen in liquid nitrogen.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 1.1271 Å
DetectorType: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Jul 3, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1271 Å / Relative weight: 1
ReflectionResolution: 2.01→99.25 Å / Num. obs: 177531 / % possible obs: 99.8 % / Redundancy: 6.1 % / CC1/2: 0.993 / Net I/σ(I): 6.7
Reflection shellResolution: 2.01→2.12 Å / Num. unique obs: 25577 / CC1/2: 0.417 / % possible all: 99.9

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Processing

Software
NameVersionClassification
PHENIX1.19.2_4158refinement
autoPROCdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1OAT

1oat


Resolution: 2.2→99.25 Å / Cross valid method: FREE R-VALUE / σ(F): 23.78 / Phase error: 38.5163
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2681 6888 5.08 %
Rwork0.2508 128647 -
obs0.2552 135535 99.79 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 39.81 Å2
Refinement stepCycle: LAST / Resolution: 2.2→99.25 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms18951 0 118 896 19965
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.004519512
X-RAY DIFFRACTIONf_angle_d0.818226510
X-RAY DIFFRACTIONf_chiral_restr0.05212927
X-RAY DIFFRACTIONf_plane_restr0.00533416
X-RAY DIFFRACTIONf_dihedral_angle_d13.6667188
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.576883510836
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.538152694275
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS0.590135556529
ens_1d_5AX-RAY DIFFRACTIONTorsion NCS0.551605232119
ens_1d_6AX-RAY DIFFRACTIONTorsion NCS0.585264487432
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.2-2.240.3373310.31596307X-RAY DIFFRACTION94.86
2.24-2.280.33933160.30736392X-RAY DIFFRACTION95.13
2.28-2.320.32993850.29776320X-RAY DIFFRACTION94.12
2.32-2.370.32373410.28856376X-RAY DIFFRACTION94.81
2.37-2.420.3323360.28276350X-RAY DIFFRACTION94.85
2.42-2.480.32793790.2826308X-RAY DIFFRACTION94.12
2.48-2.540.31143190.27946431X-RAY DIFFRACTION95.12
2.54-2.610.3153320.2726423X-RAY DIFFRACTION95.03
2.61-2.690.29753320.27096371X-RAY DIFFRACTION94.91
2.69-2.770.28813690.27436280X-RAY DIFFRACTION93.24
2.77-2.870.29573230.26876410X-RAY DIFFRACTION94.63
2.87-2.990.29613350.2656388X-RAY DIFFRACTION94.95
2.99-3.120.29593150.26296468X-RAY DIFFRACTION95.33
3.12-3.290.27023740.25396431X-RAY DIFFRACTION94.49
3.29-3.490.25783580.24596415X-RAY DIFFRACTION94.71
3.49-3.760.22453220.2316487X-RAY DIFFRACTION95.17
3.76-4.140.24293770.23226492X-RAY DIFFRACTION94.47
4.14-4.740.2373510.21716529X-RAY DIFFRACTION94.86
4.74-5.970.22533080.2336592X-RAY DIFFRACTION94.99
5.97-99.250.27923700.25696892X-RAY DIFFRACTION94.79
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)
10.00609282980754-0.0049057515232-0.004242791320770.0116944061374-0.005438810912480.0151856062020.0161407581873-0.0149535575626-0.000269268576343-0.0199279931712-0.005755469702710.001248433248730.05563602513280.02140160535250.007379695318510.2823118719070.1050824968650.002086788944620.1117072723970.04257961376660.731266455454-22.3670682695104.529391624175.909288671
20.032200902227-0.02812387708740.02408752539050.0104625867081-0.00475041535911-0.01556320751040.01015806680410.0487457718878-0.00486551180379-0.02248967933070.0185717359715-0.02212585284770.00795248056351-0.01385918987590.0821150676905-0.4063204543330.4436722667540.00964000099794-0.165631742168-0.04400396410351.01881535539-12.7425362513122.509825435152.778254665
30.00241654901593-0.000984340415169-0.0004911563760320.0043900533388-0.004268257185380.0281892362265-0.0154883395727-0.000870049834072-0.00704935231801-0.0255108935676-0.01613697554770.0006130941833290.04858551569110.006638926285820.002419874403230.2924215471550.0627236358301-0.04384071219780.217439487582-0.05272984589570.875367502519-15.2543028718102.440373208151.787750469
40.01935653896180.0478965409887-0.002147293914270.110415219784-0.0008948251764190.02399899762090.0495033853905-0.02845603630590.01443115339430.06666865649740.01216845071690.0657050638644-0.00393834806792-0.03939211766550.02367415813240.210768925246-0.03618246913970.002147614674180.1183899886260.02238944775150.934309088638-33.5118466742103.091034782160.306710209
50.00356871891860.000769892281528-0.004186700462120.000257055827377-0.0006456844249220.00448775771476-0.0213090722242-0.03303083979630.02774628233710.0171642469886-0.00482470413211-0.019752831793-0.01424214543660.00571424569497-0.01311216537780.1705766806750.084522402689-0.06608315259620.152777031954-0.04100267790370.573058932735-55.156106589378.9557724201194.020199681
60.006326816573210.003262295039420.00222647333440.00834573224605-0.00247491271034-0.002174578880130.01728749411010.007954941761360.0486421794796-0.005207772650290.0664903724015-0.0100097727145-0.004590740097050.01686291069850.1140966861810.0469082301101-0.1386957656560.01454978028550.004399379044910.007828090239910.943890128787-57.682381099686.4498285905169.133641531
70.0165712685131-0.0208021856952-0.004335326483710.0145959343419-0.00147460365972-0.006113307930070.004335794625330.00113089968170.02128295212590.000145249142793-0.04319975488730.01969901118740.01567494461510.00411913625529-0.0875181699929-0.2305006082450.2702006605730.0265767792472-0.04824313141020.02711958871860.872203759455-65.16502191764.3120581058164.127395431
80.07969076059510.0530237891371-0.02246458841510.0518133804128-0.0108318186280.0166925288083-0.024360492163-0.0251742359945-0.0394571984572-0.0354358630860.0229460095350.01338950120260.03183353581720.03589013828160.04507310263910.05464689043170.0601489465826-0.003676932401710.1088621194160.03982511722890.812136350366-52.763561276973.2530562224166.91897104
90.0138903060838-0.0149058431928-0.007159004135870.01212219077920.001294910729560.0119194782932-0.0106479506641-0.0337205872637-0.006403764855490.00397162315720.04245961886830.01888375728270.017641088366-0.0006239220450550.02439707943810.02280482606910.0883973774327-0.03734159301990.220367286981-0.00732599506970.807704655064-40.07497387171.1990417203179.084159301
100.00167422723625-0.000764816818188-0.001161370622360.00709138113483-0.000613910910442-0.0028276267051-0.001309584711460.0225551590372-0.0170011010719-0.02182166150050.01996290674610.009304568103550.00276073962213-0.02863226615290.01271280445480.165073166149-0.146504739697-0.02499951045760.1224269432060.0399702740560.726898659114-53.678721970483.5492291389103.00341217
110.0128777301665-0.0105388486746-0.008341438409310.01345500986680.01054553071320.004769132020470.01775869452750.005310708775840.01388827084680.01451291253280.01517201133090.03259732944320.000676591823484-0.03306158786710.02940892801870.1405786967830.05601328930580.01989368718730.0580309346170.01099888542620.777942718712-52.435304828898.6144896292126.854627847
120.00465208482634-0.0118358663127-0.008170612290380.0383703064560.00742531741445-0.000699350583552-0.02216391023990.0224141583235-0.06333736473810.0166806323913-0.01981012806920.0144035265840.0762542042309-0.0260863400505-0.01545157029930.1586046340370.05475793151110.0280448454818-0.3767810349140.0264137655511.10668188807-34.461764107591.0139039948127.720431392
130.008982238405270.01971721377370.006807508602330.03856049547180.009719191865210.006110961033290.01242073831480.0551343199278-0.0157456404142-0.06080838050440.0540970928864-0.002143351476640.0332205584376-0.00458798123130.07895235795170.188971990825-0.196739656051-0.07123193515480.0280248423630.05904959142161.03526105508-47.358695119768.9629195442115.864203162
140.00131924553681-0.00928360632637-0.001342435660970.01660194206540.007198706425890.00412328620026-0.00859781207161-0.003038905299720.05757217997630.03266454682670.0668038325480.007618545178050.0156016023930.008594166640320.02711931906890.1451581592710.09114583376810.02637366235610.1606832448780.05626951366550.826302155183-17.296230261771.5762785551187.880844349
150.0408738781419-0.0358920162806-0.001069806281150.0669315799645-0.00299157743080.00607892150680.02850501750110.03312726509060.034643894193-0.05015418161480.04952312270250.0521446285028-0.0243572932703-0.0191236309680.141450539303-0.3143745573320.183456469054-0.03064850607620.0919027376109-0.002378157720571.157017762783.0695442977655.4771580271172.186543913
160.0530955142077-0.0150284841625-0.01385448085840.007918567280080.000986694168971-4.7798121309E-50.01139597854810.003480671529390.04637575623070.01037369033970.0346203115496-0.013831311347-0.041731410599-0.02430859759990.09219951221130.04954452433420.0511290417814-0.01217309112820.2068550161350.06368047511670.973813165938-9.1610154687277.3887563763172.074654358
170.0560346769971-0.056808257436-0.008170853562850.06587851573260.002282317025380.007713691633690.01617017111750.03576814590170.02160363288990.00806464279832-0.0196188731871-0.005799665451370.001894336185990.0395451549055-0.000206564001040.0998208823658-0.05520185285120.01446162890150.07114748778330.01509026067490.86431445771720.875163961864.6973354728121.52244497
180.00388465646524-0.003972998195390.007871310398810.02099028545160.00626156404258-0.01000531610370.0170841187381-0.05795617131290.0108534299164-0.00331188770860.0269134941772-0.0461777736584-0.0428747012701-0.002046911816710.06833070039390.05569731381380.176153542657-0.0158877947342-0.2500571505570.06358445034390.9219865954744.1444256174177.750421292141.561370324
190.008058498721820.00759062295030.007054510791960.0758805827532-0.0003229660379360.004434491229270.0129554155342-0.0300191813549-0.01516623071180.03141913048550.01094602475380.02651235049320.01605494715220.05038656726280.06077399795310.0852064042910.1276615694010.0151722349691-0.09239807824230.02749238473390.89569398659517.828329750669.7674759148139.474940268
200.00218040248768-0.000531121272349-0.002519943097510.000156637388753-0.001954138043450.0157620346851-0.00539891666392-0.01658207073530.00381584434279-0.0243174332170.01063239328410.00413718362362-0.0302198762780.001464128128190.01400421387930.07579870489320.0504749525134-0.04077958457320.138608735864-0.0008999861515250.76389244201234.442320612476.0225042626130.821524762
210.00145523454383-0.000294869274283-0.0005189620240140.001729195630780.001538416599680.00437169874428-0.0204207073765-0.00644381098711-7.06240434271E-50.014977361261-0.0322445941857-0.01385875493370.001195870167620.00157712737399-0.01502625095820.137347582701-0.02026893247750.003439879061740.1383029105950.04934731786160.702811595805-5.6793190372451.6631742853137.711684355
220.0364077458046-0.034748239582-0.02114360250780.0405546684869-0.00774886520787-8.59904685907E-5-0.00825859471604-0.00397049019426-0.0019524467134-0.0004818936022920.0144686654619-0.0330574129623-0.003072821918310.06811105755930.003126187818110.1332461335820.115499687847-0.0532179850296-0.08336160665750.01889280407750.8695094165457.4933380378858.4605539366116.295248821
230.000815234219087-0.000756983317668-0.0005544996925060.050925358708-0.0154081966114-0.001854595958010.008477402281670.01877868314150.00775622499774-0.0218554483676-0.006628193730210.01085713794750.00809506039957-0.0135815244754-0.001618567058360.1159072512620.0125715611751-0.0324450612731-0.09025263734250.03742230756110.857491853589-7.5687461353681.990557295120.67736108
240.00179166575478-0.00117472881795-0.0009058972846270.0008740208618120.000685131683507-0.0005611430113380.0191728452380.03141431297760.0159260305636-0.00615888683262-0.01919707739070.00889776085403-0.00631288931719-0.007079164937520.01682522039940.1423497232840.0401211566481-0.0383200345070.07870123407090.00699775635370.662356330181-10.366462873578.5868268027109.543196187
250.0828147376227-0.01567769992010.01292635981080.01736427798350.001933297405720.008930566038060.02306556739040.0444455295093-0.00991065078977-0.04018200817330.01340169098890.01114178789830.034202511291-0.04294534356790.05121765231330.1284994016230.110735556612-0.0279180267865-0.0883228045026-0.02651233712850.954174429801-4.4390481144863.5501444343111.371754002
260.01439678344110.01344103369920.003515602074140.0205816312561-0.006397896465130.01264040001150.0131104150963-0.0102338369756-0.0152473312374-0.01628852426040.03837418468670.0503767650727-0.0125503980882-0.018766230480.03658705616980.248157086673-0.05478557257320.01047335375060.130082946155-0.06182415870750.923918175439-16.059930294448.9271941475117.890171074
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 36 through 82 )AA36 - 821 - 47
22chain 'A' and (resid 83 through 326 )AA83 - 32648 - 291
33chain 'A' and (resid 327 through 362 )AA327 - 362292 - 327
44chain 'A' and (resid 363 through 439 )AA363 - 439328 - 404
55chain 'B' and (resid 36 through 61 )BC36 - 611 - 26
66chain 'B' and (resid 62 through 141 )BC62 - 14127 - 106
77chain 'B' and (resid 142 through 301 )BC142 - 301107 - 266
88chain 'B' and (resid 302 through 389 )BC302 - 389267 - 354
99chain 'B' and (resid 390 through 439 )BC390 - 439355 - 404
1010chain 'C' and (resid 36 through 82 )CE36 - 821 - 47
1111chain 'C' and (resid 83 through 141 )CE83 - 14148 - 106
1212chain 'C' and (resid 142 through 344 )CE142 - 344107 - 309
1313chain 'C' and (resid 345 through 439 )CE345 - 439310 - 404
1414chain 'D' and (resid 38 through 82 )DG38 - 821 - 45
1515chain 'D' and (resid 83 through 326 )DG83 - 32646 - 289
1616chain 'D' and (resid 327 through 439 )DG327 - 439290 - 402
1717chain 'E' and (resid 36 through 117 )EI36 - 1171 - 82
1818chain 'E' and (resid 118 through 263 )EI118 - 26383 - 228
1919chain 'E' and (resid 264 through 389 )EI264 - 389229 - 354
2020chain 'E' and (resid 390 through 439 )EI390 - 439355 - 404
2121chain 'F' and (resid 37 through 61 )FK37 - 611 - 25
2222chain 'F' and (resid 62 through 141 )FK62 - 14126 - 105
2323chain 'F' and (resid 142 through 220 )FK142 - 220106 - 184
2424chain 'F' and (resid 221 through 263 )FK221 - 263185 - 227
2525chain 'F' and (resid 264 through 389 )FK264 - 389228 - 353
2626chain 'F' and (resid 390 through 439 )FK390 - 439354 - 403

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