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Yorodumi

- PDB-12av: Human Ornithine Aminotransferase cocrystallized with its inhibito... -

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Open data

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Basic information

Entry

Database: PDB / ID: 12av

Title

Human Ornithine Aminotransferase cocrystallized with its inhibitor,(3S,4S)-3-amino-4-cyanocyclopent-1-ene-1-carboxylic acid

Components

Ornithine aminotransferase, mitochondrial

Keywords

TRANSFERASE / Aminotransferase

Function / homology

Function and homology information

ornithine aminotransferase / L-ornithine transaminase activity / Glutamate and glutamine metabolism / L-glutamine catabolic process / L-proline biosynthetic process / L-glutamate catabolic process / visual perception / pyridoxal phosphate binding / mitochondrial matrix / mitochondrion / identical protein binding
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.51 Å

Authors

Corrigan, M.C. / Wang, F. / Silverman, R.B. / Liu, D.

Funding support

United States, 1items

Citation

Journal: J.Am.Chem.Soc. / Year: 2026
Title: Mechanism-Based Inactivation of Human Ornithine Aminotransferase by Ethynyl- and Nitrile-Substituted Cyclopentene Analogues of gamma-Aminobutyric Acids.
Authors: Wang, F. / Corrigan, M.C. / Le, N.H.V. / Duan, D. / Smith, C.O. / Moran, G.R. / Kelleher, N.L. / Liu, D. / Silverman, R.B.

History

Deposition	Mar 24, 2026	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 16, 2026	Provider: repository / Type: Initial release

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	12av.cif.gz	1.8 MB	Display	PDBx/mmCIF format
PDB format	pdb12av.ent.gz		Display	PDB format
PDBx/mmJSON format	12av.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/2a/12av ftp://data.pdbj.org/pub/pdb/validation_reports/2a/12av	HTTPS FTP

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Related structure data

Related structure data	12alC 12axC 12ayC 12azC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

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Assembly

Deposited unit

B: Ornithine aminotransferase, mitochondrial

A: Ornithine aminotransferase, mitochondrial

C: Ornithine aminotransferase, mitochondrial

D: Ornithine aminotransferase, mitochondrial

E: Ornithine aminotransferase, mitochondrial

F: Ornithine aminotransferase, mitochondrial

G: Ornithine aminotransferase, mitochondrial

H: Ornithine aminotransferase, mitochondrial

I: Ornithine aminotransferase, mitochondrial

hetero molecules

441 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

B: Ornithine aminotransferase, mitochondrial

I: Ornithine aminotransferase, mitochondrial

hetero molecules

defined by author&software
Evidence: gel filtration
97.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: Ornithine aminotransferase, mitochondrial

hetero molecules

A: Ornithine aminotransferase, mitochondrial

hetero molecules

defined by author&software
97.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

C: Ornithine aminotransferase, mitochondrial

G: Ornithine aminotransferase, mitochondrial

hetero molecules

defined by author&software
97.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

D: Ornithine aminotransferase, mitochondrial

F: Ornithine aminotransferase, mitochondrial

hetero molecules

defined by author&software
97.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

E: Ornithine aminotransferase, mitochondrial

H: Ornithine aminotransferase, mitochondrial

hetero molecules

defined by author&software
97.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	201.250, 114.950, 186.840
Angle α, β, γ (deg.)	90.000, 92.500, 90.000
Int Tables number	5
Space group name H-M	C121
Space group name Hall	C2y
Symmetry operation	#1: x,y,z #2: -x,y,-z #3: x+1/2,y+1/2,z #4: -x+1/2,y+1/2,-z

Components on special symmetry positions

ID	Model	Components
1	1	B-1040- HOH
2	1	A-713- HOH
3	1	A-1063- HOH

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Components

#1: Protein	Ornithine aminotransferase, mitochondrial / Ornithine delta-aminotransferase / Ornithine--oxo-acid aminotransferase Mass: 48593.668 Da / Num. of mol.: 9 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-A1DBF / 4-cyano-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopenta-1,3-diene-1-carboxylic acid Mass: 381.277 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₁₅H₁₆N₃O₇P / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 4583 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	N

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Experimental details

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.47 Å³/Da / Density % sol: 50.17 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.8 Details: PEG 6000 8-18%, NaCl 0.1-0.25 M, glycerol 2-3.5%, 100 mM Tricine pH 7.8

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å
Detector	Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Apr 4, 2025
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 1.49→57.89 Å / Num. obs: 685702 / % possible obs: 99.4 % / Redundancy: 3.7 % / B_iso Wilson estimate: 17.35 Å² / CC_1/2: 0.998 / Net I/σ(I): 10.6
Reflection shell	Resolution: 1.49→1.53 Å / Num. unique obs: 50785 / CC_1/2: 0.334

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Processing

Software

Name	Version	Classification
PHENIX	1.21.2_5419	refinement
xia2		data reduction
xia2		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.51→37.84 Å / SU ML: 0.1778 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 18.7518
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.1816	33152	5.03 %
R_work	0.1531	625722	-
obs	0.1545	658874	99.36 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 24.47 Å²

Refinement step

Cycle: LAST / Resolution: 1.51→37.84 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	28413	0	234	4583	33230

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0177	29346
X-RAY DIFFRACTION	f_angle_d	1.4079	39887
X-RAY DIFFRACTION	f_chiral_restr	0.0977	4395
X-RAY DIFFRACTION	f_plane_restr	0.0129	5117
X-RAY DIFFRACTION	f_dihedral_angle_d	14.8762	10851

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.51-1.53	0.3203	1043	0.3002	20935	X-RAY DIFFRACTION	99.89
1.53-1.55	0.3159	1064	0.2892	21035	X-RAY DIFFRACTION	99.93
1.55-1.56	0.2956	1111	0.2704	20808	X-RAY DIFFRACTION	99.91
1.56-1.58	0.2927	1135	0.2576	20896	X-RAY DIFFRACTION	99.9
1.58-1.6	0.269	1148	0.237	20810	X-RAY DIFFRACTION	99.91
1.6-1.63	0.2436	1106	0.2192	20972	X-RAY DIFFRACTION	99.92
1.63-1.65	0.2568	1090	0.2189	20961	X-RAY DIFFRACTION	99.93
1.65-1.67	0.2464	1113	0.2082	20906	X-RAY DIFFRACTION	99.93
1.67-1.7	0.2279	1046	0.1968	20966	X-RAY DIFFRACTION	99.9
1.7-1.73	0.2295	1150	0.1944	20954	X-RAY DIFFRACTION	99.86
1.73-1.76	0.2138	1115	0.1836	20814	X-RAY DIFFRACTION	99.85
1.76-1.79	0.2252	1118	0.1835	20886	X-RAY DIFFRACTION	99.82
1.79-1.82	0.221	1093	0.1828	20935	X-RAY DIFFRACTION	99.81
1.82-1.86	0.2214	1108	0.1794	20924	X-RAY DIFFRACTION	99.75
1.86-1.9	0.1939	1096	0.1658	20865	X-RAY DIFFRACTION	99.61
1.9-1.95	0.2034	1090	0.1621	20912	X-RAY DIFFRACTION	99.47
1.95-2	0.19	1138	0.1559	20786	X-RAY DIFFRACTION	99.32
2-2.05	0.1886	1090	0.1501	20798	X-RAY DIFFRACTION	99.12
2.05-2.11	0.1826	1077	0.1482	20716	X-RAY DIFFRACTION	98.74
2.11-2.18	0.1817	1146	0.1484	20598	X-RAY DIFFRACTION	98.64
2.18-2.26	0.1818	1118	0.1475	20724	X-RAY DIFFRACTION	98.66
2.26-2.35	0.181	1078	0.1447	20677	X-RAY DIFFRACTION	98.56
2.35-2.45	0.1836	1020	0.1447	20834	X-RAY DIFFRACTION	98.61
2.45-2.58	0.1798	1172	0.1437	20688	X-RAY DIFFRACTION	98.73
2.58-2.74	0.1708	1124	0.1411	20752	X-RAY DIFFRACTION	98.88
2.74-2.96	0.1677	1082	0.1404	20817	X-RAY DIFFRACTION	98.84
2.96-3.25	0.1622	1158	0.1375	20728	X-RAY DIFFRACTION	98.81
3.25-3.72	0.153	1104	0.1288	20907	X-RAY DIFFRACTION	98.85
3.72-4.69	0.1381	1109	0.1187	20928	X-RAY DIFFRACTION	98.98
4.69-37.84	0.1474	1110	0.1364	21190	X-RAY DIFFRACTION	98.83

Refinement TLS params.

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

ID	L11 (°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)
1	3.41627268206	-0.285994262361	-0.387038709299	1.22675452398	0.900655376916	1.46974837843	-0.0989920509369	-0.362933522417	-0.0327405522305	0.194257847763	0.11311878602	-0.281052826211	0.0154063103575	0.460735392486	-0.0291009660029	0.15540038208	0.000261381624161	-0.0359869107304	0.33897421177	0.01134432283	0.162590255733	48.0485857161	-12.3076549615	21.3480313892
2	1.46988359455	-0.692261671046	-0.10036461929	0.979243957096	0.0267463498416	0.102576406555	-0.0151762573014	0.0264794138276	0.120673458241	-0.0395062592951	0.0550736191119	-0.150954514497	-0.0504388164802	0.130407747521	-0.0422578317692	0.137513082295	-0.0618728911738	0.00684186702391	0.262800404063	-0.0281772202922	0.119783414762	41.392922817	1.42624123951	0.171183886658
3	0.0515838241024	0.00234962761151	-0.0944780674454	0.482033146973	0.0880253417253	0.453716459517	-0.013199480072	-0.0402456618594	-0.00256981663213	0.02235034588	0.0203994406488	-0.017292744595	-0.0132567848875	0.0549420168548	-0.00921340726921	0.119180147745	-0.0145459636812	-0.00828394652431	0.207923922673	-0.00374748954349	0.120444436276	18.9139979873	-14.4690916669	2.61331004888
4	2.61180322224	0.548170831025	0.727116823764	1.10045373585	0.529953697247	1.26595016804	-0.062594645895	0.2617758525	-0.0353356619148	-0.104245607577	0.0917344930512	-0.043803541945	-0.0123155783899	0.124947231819	-0.0317050970239	0.124054076202	-0.0316779889691	0.00243111667209	0.228264894141	0.001224011124	0.0868480149828	26.3487734991	-11.0904361628	-9.46519464493
5	2.89238316412	-0.698825300478	-0.0558294793889	1.03760232643	0.286670771782	0.369764316231	0.0128653455233	0.110388038124	0.100840217025	-0.0804868583221	0.0463651598649	-0.0558167580568	-0.0557521863749	0.0723188729294	-0.0694539283401	0.150544378362	-0.0577542823016	0.000870664671007	0.212147270709	0.011084871809	0.106120071909	30.8657633349	3.84005664824	-2.32690177778
6	3.93188802738	0.341716435275	-0.797355659342	6.37882040662	-1.01038226974	4.91854540684	0.0266247529343	-0.0016508528087	-0.783443661287	0.139065223758	-0.0629134140726	-0.0989706732583	0.464423761974	0.125005662636	0.0325701328905	0.113060922885	-0.0148060863736	-0.0204005906646	0.22457250079	-0.0356603527784	0.257988946352	44.5234625873	-26.3717253894	-4.82384458012
7	0.624746411063	-0.796987026218	1.26165946551	3.49281598026	-1.5095386372	2.80698885076	0.0146630239345	-0.0718082481412	-0.110006361848	-0.0371829136691	0.0829730257835	-0.0360171547664	0.187804901514	0.112875511337	-0.0785490048926	0.103740343934	-0.00171497909179	0.00258828738428	0.306180184727	-0.0366787274398	0.190160941376	50.5814843555	-22.3230971856	1.3764071918
8	2.59190229647	-2.03127169783	1.28943615518	2.20805503244	-0.965375484644	2.07458151153	0.127225087071	0.235611115946	-0.27197699729	-0.248297153395	-0.129074914896	-0.0531686343671	0.459319019733	0.236850716737	0.00451910157007	0.214719781694	0.0574653469844	0.0758972438971	0.21352359843	-0.0214618490442	0.270705257531	16.0120983386	-59.6898281695	-13.1456042927
9	1.32744195179	-0.299429828087	-0.608862202819	0.722807564592	0.423845084479	1.01249699323	-0.11822642961	-0.0673373331936	-0.314117374458	0.108275700294	-0.0141267136766	0.0357023084018	0.296290500027	0.0249237002958	0.131858699684	0.195851096423	-0.000223151125375	0.037794524058	0.144802588773	0.0431273317465	0.233557081589	0.515425361826	-58.588599385	10.5382583722
10	0.104655963368	0.0801977103216	0.00233121379213	0.302583661282	-0.0508667863487	0.750707404152	-0.0128501456959	-0.00545876517221	-0.0465706062303	0.0280649270626	-0.0267476006055	-0.0779135985134	0.00412129454947	0.0547176096201	0.0358634781985	0.113587186845	0.00533559581171	-0.0114580329477	0.193897196409	0.0183559332324	0.16530859985	9.12985753658	-33.0544535689	8.0106189522
11	2.69672225641	-1.78090434789	-2.48128141074	6.19291698577	2.90505589797	2.76287813266	0.0176419349729	-0.330371404023	-0.0959232594208	0.253410548788	-0.0372427483413	-0.190432638346	-0.0378706388027	0.18814278766	0.00672190380859	0.121294553763	-3.75469561777E-5	-0.0287971675326	0.190546288602	0.0586016449063	0.114514711736	13.0636538542	-34.5847286061	20.4356518771
12	1.37021169761	-0.114651467692	-0.0140023286185	1.3155257515	0.640733204436	0.933778368663	-0.0418634027862	-0.085133226722	-0.179817303834	0.145277426379	-0.0203557428792	-0.0530913149546	0.219600822269	0.065379328665	0.0522730314383	0.170545100902	0.0129903010359	0.0237501755931	0.16186317114	0.0609781636713	0.179647607807	5.83680032778	-51.5773993846	13.4502666669
13	3.72879010139	-0.461328590016	0.915935816515	2.35379910614	1.18263664934	2.11387230096	-0.0710779670261	-0.0138520135972	0.0640045158972	-0.176660461582	0.0912202403384	-0.704446805841	-0.0858007735592	0.858054502988	0.034710308406	0.168351803381	0.0394958537264	0.0702214223084	0.384854612826	0.0127264715553	0.441055283905	32.1546462678	-50.6774272522	3.53534399935
14	1.9437442727	0.254458123977	-0.0990131931052	0.440480931726	-0.15080246952	2.53621690321	-0.0781020651531	0.0229785764372	-0.0687716859817	-0.0563030188463	-0.0592796292092	-0.100831884981	0.221501611379	0.527930488423	0.121390607451	0.210863775481	0.113976973998	0.0448176221674	0.31253467773	0.0459252815059	0.350152991396	29.0564514675	-56.3765666105	-3.48468305445
15	0.497158259894	-0.642760507626	0.00873067327939	3.05214755471	-0.9325932784	1.18134225976	0.0241605007678	-0.0854686523068	0.147292145855	0.43776733142	0.0977977417951	0.253427183069	-0.370937185745	-0.237256366328	-0.0998994640369	0.282957251103	0.0413272173242	0.071707971156	0.154956782538	-0.0199033234689	0.276194866292	6.68030023375	-56.2266348307	75.9403474265
16	0.438927339524	0.0510721394906	-0.112331111567	0.492623495893	-0.0954617700707	0.54604002284	0.000294003268011	0.0626324882369	0.0679602478375	-0.0240513115199	0.0210289727587	0.124094673384	-0.0469427959458	-0.111051274277	-0.0224978198795	0.137626723584	-0.00884821367359	-0.014201831181	0.123335663998	0.00958694843455	0.171438043509	14.4745170058	-71.4607872168	51.1935763275
17	1.07271809179	0.366773523332	-0.212864900641	1.32233348128	0.41383571844	2.32384724888	0.0559129952303	-0.0810887492416	0.145378960918	0.133566757424	0.0408693547542	-0.0179542145748	-0.362977584653	0.1220565877	-0.0738948312392	0.294577988101	-0.00520895501344	0.0254939948709	0.0902140301975	-0.00551786033097	0.27177170985	19.1439613659	-46.5919395957	63.052859629
18	0.556556629313	0.0384733172059	0.0952111512241	0.876481982047	0.376986854373	0.854919256697	0.00135302209975	0.0354845358344	0.156675709624	-0.0536202481655	0.0123207361725	-0.0391674176766	-0.18159809543	0.105618281053	0.0132897653422	0.168769717855	-0.04260758073	0.0253531769389	0.158124550461	-0.00282713883798	0.193244495165	68.4165093585	-52.5297356546	52.8660634336
19	0.694631235855	-0.0794626980641	-0.00981804334553	0.371572157104	0.0827443345982	0.369601614945	0.00744320880195	-0.0591580812558	-0.00119821194141	0.0422544660238	-0.00989996271118	0.011776219654	0.0555063673374	0.0146302202947	0.00232212997793	0.159170995551	-0.0260328897864	-0.00533237169072	0.13357867869	0.000160092944997	0.120888611638	53.2953080571	-76.7356715984	61.9365295633
20	0.953701991692	-0.127744463684	-0.424772119745	0.982827739499	0.345671172757	0.865316039152	0.0129219119642	-0.116932979711	0.0652978148674	0.109151082957	0.0148400560826	-0.0614827357479	0.0133853849701	0.104433358043	-0.0318164669701	0.131369597723	-0.0217748152022	-0.026073411415	0.127806982175	-0.000446954423246	0.0975754583061	64.7138427626	-72.4213135409	66.4928887571
21	2.73158415775	-0.369043001928	-0.258632423599	3.52536259012	0.373342138652	3.31790386482	0.0615980102177	0.204216088534	0.270207336907	0.0456607755109	0.0624105234191	0.59877716111	-0.402552044717	-0.33289171658	-0.0788378170016	0.165239102933	0.00978925020039	0.0272262773305	0.124102191719	0.0443874578866	0.258714790512	50.1080414663	-48.20526176	67.8998069303
22	1.65183971189	-1.47729320733	0.322170972328	2.0760128406	-1.61787031439	3.01061379676	0.0186320407792	-0.00979528320614	0.0463386566894	-0.0621976553312	0.103512870333	0.0655561463583	-0.106622163494	-0.224415001666	-0.0903928941353	0.141676126318	-0.0326948682841	0.0155767553811	0.0967830425486	-0.00757562038091	0.17341540743	56.5342140327	-44.7904381409	61.7746662638
23	2.88691340363	1.72755195247	1.41828179544	3.58422699289	0.747100401741	2.46115765033	0.0644903714503	-0.158408398398	-0.271964816417	0.221992872159	-0.0876738534559	0.26238473833	0.443265379327	-0.200939019051	0.0209659916384	0.215440598195	-0.0279408213279	0.0442244674123	0.144312886317	0.0117467041181	0.180811480181	16.5063403183	-20.8595134672	82.273861905
24	0.827848718633	0.194549164349	-0.0412600876692	0.509676846679	-0.0320651492676	0.319198430667	-0.00989589007922	0.0571432319919	-0.132135348601	-0.060812694232	0.0369851342181	0.0184403129071	0.143327573843	-0.00660318262016	-0.0232314798357	0.239024978896	-0.00914063951678	-0.0169801153745	0.123481498866	-0.0174536179921	0.155200961635	32.5546915866	-20.713119041	61.7143634475
25	0.316364151132	-0.171642903752	0.0197664480978	0.190875035428	-0.00417660967835	0.721696242459	0.0146361624865	-0.0160424096263	0.0281866724806	0.00765909200778	0.0160706383187	0.0254220821955	-0.0141848264372	-0.00025376070072	-0.0304075692109	0.185235788988	-0.016128075013	-0.00416209493538	0.113846349698	-0.00415857078669	0.130607649957	28.6876157003	6.43688328187	64.7218716367
26	0.637290499444	-0.274281440007	0.174188122887	0.557006625215	-0.176755177528	0.56010598064	0.0281213500078	0.0599292845086	-0.0611356937986	-0.0740493899655	-0.00217266643631	0.00569681383904	0.0765152218592	0.0323334163906	-0.0282525340222	0.172851478492	-0.0128159857334	-0.00217652682784	0.101703517885	-0.0180525448314	0.0953880857009	33.9014189131	-6.5963054827	55.8230056775
27	4.76367092147	-0.710497299252	0.290146851026	3.8346933272	0.108409536055	3.52702307304	-0.0902392026539	-0.060234146426	0.215172515552	0.201454355222	0.0853153473024	0.699760271449	0.0923846205595	-0.625473517814	0.0422390140238	0.175650309799	-0.0573501022953	-0.00502480614762	0.191195595516	0.0209483182788	0.285872087768	6.81821482552	-10.5184704519	55.7476621167
28	3.18966752905	-1.02885020747	-2.26623467607	0.92538323364	-0.35598394507	3.84120451514	-0.0196956152382	0.124765895754	-0.0307496193637	0.0123081582949	0.105927945151	0.138712687993	0.119007659962	-0.390418883266	-0.0731337518621	0.201817535364	-0.0732308244214	-0.0442688347147	0.160482007488	0.00748332286734	0.2190192576	7.24272777958	-17.80196739	61.9513758362
29	3.38009406109	0.102571275336	-1.70429866296	0.569719437088	-0.481826591893	2.71366306469	-0.0104052310846	-0.316615083612	-0.208823476227	0.115005787709	-0.0178396697423	-0.154144254526	0.141360442397	0.507349324152	0.0380801841859	0.169148816291	0.0430383026574	-0.0369403821873	0.20189728129	-0.0113602604102	0.173531859367	82.7916267243	-85.3542631251	59.0788845081
30	0.523999568985	-0.0943396743036	-0.0793740779109	0.30822100027	0.095985508661	0.405190652679	0.00892317395373	0.115822457543	0.0378570778342	-0.0466485334291	0.0118650782163	-0.0326082739542	-0.00216396242403	0.0549991555598	-0.0210899280286	0.150388116385	-0.0175485052583	0.00690098289316	0.168478782067	0.00601151234992	0.121927732579	64.5443341961	-73.6879998576	38.2185942151
31	3.16994674642	0.0199784252959	-0.116577984283	4.22996050932	0.371718866001	3.64901301806	0.0622047288207	0.158608084287	-0.708524114625	-0.0190506833581	-0.0160983586801	-0.0393813361447	0.597750944025	0.210856919793	0.0182691045377	0.206589770635	0.0646002939664	-0.0272980600781	0.213755360243	-0.0659149594525	0.279721455854	82.844557465	-94.0167124734	35.5409224363
32	0.999901724386	0.859094353827	-0.820162405799	5.83785980073	-2.16342109778	3.85266175936	-0.0584707202035	-0.0247301739802	-0.176782432643	-0.0176573498669	0.0671792673077	-0.141360026133	0.402318669689	0.215815959348	-0.00529335799969	0.164354277988	0.0750423535975	-0.0146942706664	0.211066296374	-0.0498437875572	0.179021187195	86.3838015081	-92.4621375605	44.3081344865
33	2.21953106258	1.0059064326	-0.906824331775	0.626798021754	-0.263545587271	0.597488679367	-0.020360200438	0.235048614379	0.00874263941533	-0.119395183804	0.144304404491	0.381520301467	0.0776266427158	-0.506217522101	-0.0834046981901	0.162640142333	-0.058691595727	-0.0525686650057	0.363796423879	0.0406583106789	0.377638560999	-9.6216286993	-83.5327676233	49.2360129914
34	0.310736881071	0.0310524219938	-0.00726272213534	0.555544954178	-0.188022500166	0.597826506857	-0.0166846479442	-0.0163889955648	0.0168088062473	0.0851691412604	0.0439356251847	0.167303417173	-0.0165893924777	-0.130212129907	-0.0287840300109	0.128480334005	-0.0121827613203	0.0351309235292	0.11660017317	0.00195377684822	0.17413825373	8.26419542439	-83.0778211813	73.4231546359
35	3.18066888415	1.00843581753	0.567948262232	3.70964938893	-0.659284544081	0.886071569693	0.0307101418888	0.243797697792	-0.496350547716	-0.153367587555	0.0726266751625	0.156009524164	0.654766682327	-0.542636894199	-0.00974060619444	0.290422086682	-0.16295474306	-0.0260342105931	0.286999392044	0.00884373461685	0.40122439542	-9.55884319756	-102.398920634	65.5453096443
36	0.89306546062	0.441735512413	0.0470396700989	1.76759451181	0.13657983517	1.34351781124	-0.0391690352595	0.0411756714685	-0.194382568107	-0.24503844604	0.246273529487	0.41382986673	0.58348961207	-0.584700723794	0.0241414835975	0.227640019745	-0.203777576019	-0.0684819090606	0.407691290984	0.0896179204103	0.488866022244	-13.08846423	-96.8029196885	58.6153213819
37	5.72816723069	-2.67125821642	-0.0951908386344	3.96839425634	-1.27037408904	3.72546506807	0.0463047641692	0.322176381833	-0.172515312493	-0.251050562828	-0.120360246166	-0.212365628826	0.304100161029	0.362385247398	0.0714838964264	0.150038920947	-0.00388588527401	0.0183187836757	0.159764588057	-0.0240995160993	0.164440240381	54.4775883495	-12.8835545638	58.501584507
38	1.35931879102	-0.365611022724	-0.204056818798	0.65652557955	0.20787425615	0.316122435202	-0.0145822570414	-0.0371812291697	-0.162481352906	0.0735537706988	0.0360166209015	-0.00645839843697	0.157831654548	0.0561334079182	-0.0153024252929	0.242675043771	0.00817188716856	-0.0195191761124	0.11385707956	0.00923850075378	0.141425310611	39.0361810558	-23.8759021487	76.4359108301
39	0.655098932587	-0.0445191668386	-0.334938804326	0.496348224176	-0.290435259224	0.82018144027	0.020033110297	-0.0980521028434	0.0278898375848	0.118832442648	0.0293132373569	-0.0202544909864	-0.00998302483035	0.121136523929	-0.0514997404725	0.20054932847	-0.0134149530291	-0.0122362047975	0.130702064254	-0.0217629312007	0.107344263429	39.4500263618	1.20296860418	88.100521237
40	1.13801493321	-0.159017575329	0.15742258846	0.607377568145	0.364542009675	0.690594611912	-0.00694203534917	-0.118927551692	-0.118893006761	0.134099825996	0.0574445808115	-0.016425656916	0.207597264727	0.0564479158188	-0.0588463903022	0.238800812016	0.00764694662114	-0.00481732653105	0.123030579863	0.0222821215294	0.124149046278	35.5797898019	-17.1518913056	85.3462477479
41	3.53159089998	-0.184112369854	0.97454537989	3.18880666891	-0.0588768382877	4.31351279334	-0.046930082011	-0.366101781396	0.344534148353	0.174896309828	0.116440642092	-0.704005678584	-0.0615281786441	0.772110308878	-0.0207528444524	0.199837131678	0.0758560935224	-0.0703728612342	0.311583072245	-0.111745183715	0.332473348913	63.6022326176	-14.8571333738	87.109731872
42	3.79424502302	2.69140367074	-1.74602591098	2.59163449175	-1.55288927315	4.0769022741	0.00322908841785	-0.062355635446	-0.0119703913554	0.101585107566	0.0329343903096	-0.252420919919	-0.0212437451147	0.422181314245	-0.0199763092488	0.174419421902	0.0690472393738	-0.0567572076559	0.238390009778	-0.0600389462678	0.22032190075	63.8729713147	-18.5589353305	78.2980905985
43	1.30138122419	1.66878665466	0.947134621557	3.23123624812	1.35671705884	2.60155772406	-0.126243251654	0.185089592616	0.233733906171	-0.273528628596	0.119910423899	0.0668580358524	-0.33658125378	0.269878693921	0.00374027718306	0.154806806834	-0.045899330045	0.011222603123	0.190554685542	0.0191736596967	0.179003457308	29.3045252747	21.1258632465	1.29861531926
44	0.264818034737	-0.0846399973231	-0.183469523108	1.10944068377	-0.00418707220357	0.137127113949	0.0205176226845	-0.0979862991645	0.0421803093383	0.0682616221363	0.0428884318279	-0.172716692192	-0.0721494321429	0.187199508976	-0.0574737614955	0.138373619514	-0.0515164049217	-0.0163722857602	0.302203384011	-0.0442606822861	0.146693702895	42.9460103288	2.51728184541	17.59773101
45	0.541120545541	-0.0293304400348	0.11272787644	0.678169252351	0.0203648596147	0.640889292232	0.0447267904231	-0.0849795942182	0.019257055383	0.0847129176592	-0.0190592778297	0.03164311469	-0.0111651252274	0.0244850368915	-0.0266613870824	0.132022638496	-0.0318532243157	-0.00223843540453	0.211426940074	-0.0164418954368	0.107626029201	17.5953959017	-2.01120860981	25.668698493
46	0.639365587919	0.0402472947966	-0.475900625092	1.0482654599	-0.0878592047567	0.391989168797	0.0691726147758	-0.142252986587	0.0638631525937	0.136774254282	0.00298438655465	-0.0827884266716	-0.0930677732878	0.187434980754	-0.0749987949311	0.144243290629	-0.0504010858372	-0.0233067358482	0.270116794801	-0.0269123353616	0.11615910598	35.8408900247	2.8967240098	23.5918688837
47	2.88563612168	-0.983180891604	-0.0703140762439	5.63809177608	-0.323021837691	4.23871982991	-0.0582405029704	-0.217305735194	0.482275157742	0.471569774826	0.126856198654	0.444981044888	-0.418927182265	-0.189119573293	-0.0663006259779	0.238465504753	-0.0630923305373	0.0637494461637	0.19442000102	-0.0649394676792	0.220903058039	24.3858021173	27.074244763	27.6981576168
48	1.76840061918	1.17998439625	-0.655508136424	3.1196787646	-0.893249820427	4.02159902752	-0.0562229537767	0.158304496716	0.338508625979	-0.0906671007538	0.0869258739081	0.551048463372	-0.246879537424	-0.720688104521	-0.0505847867143	0.174486408116	0.00104556090789	0.00359145906409	0.26862140392	-0.0452750141509	0.319246457496	16.7540366414	27.3533105078	13.6673086997
49	3.696271417	-2.4617475039	0.81055615346	1.72162221199	-0.884612189152	4.15915813024	-0.00111793865258	0.0106135687228	0.121095164272	-0.0383442164116	0.0191716441772	0.119299425464	-0.208003010536	-0.104539136276	0.0121046479594	0.173233349387	-0.060666075168	0.0262316090181	0.156296984439	-0.0419367843415	0.203933482507	25.8385124516	28.3715871222	17.7237752491

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'B' and (resid 37 through 61 )	B	A	37 - 61	1 - 25
2	2	chain 'B' and (resid 62 through 141 )	B	A	62 - 141	26 - 105
3	3	chain 'B' and (resid 142 through 244 )	B	A	142 - 244	106 - 208
4	4	chain 'B' and (resid 245 through 295 )	B	A	245 - 295	209 - 259
5	5	chain 'B' and (resid 296 through 344 )	B	A	296 - 344	260 - 308
6	6	chain 'B' and (resid 345 through 389 )	B	A	345 - 389	309 - 353
7	7	chain 'B' and (resid 390 through 439 )	B	A	390 - 439	354 - 403
8	8	chain 'A' and (resid 37 through 82 )	A	C	37 - 82	1 - 46
9	9	chain 'A' and (resid 83 through 141 )	A	C	83 - 141	47 - 105
10	10	chain 'A' and (resid 142 through 244 )	A	C	142 - 244	106 - 208
11	11	chain 'A' and (resid 245 through 263 )	A	C	245 - 263	209 - 227
12	12	chain 'A' and (resid 264 through 344 )	A	C	264 - 344	228 - 308
13	13	chain 'A' and (resid 345 through 389 )	A	C	345 - 389	309 - 353
14	14	chain 'A' and (resid 390 through 439 )	A	C	390 - 439	354 - 403
15	15	chain 'C' and (resid 37 through 82 )	C	E	37 - 82	1 - 46
16	16	chain 'C' and (resid 83 through 344 )	C	E	83 - 344	47 - 308
17	17	chain 'C' and (resid 345 through 439 )	C	E	345 - 439	309 - 403
18	18	chain 'D' and (resid 37 through 105 )	D	G	37 - 105	1 - 69
19	19	chain 'D' and (resid 106 through 263 )	D	G	106 - 263	70 - 227
20	20	chain 'D' and (resid 264 through 344 )	D	G	264 - 344	228 - 308
21	21	chain 'D' and (resid 345 through 389 )	D	G	345 - 389	309 - 353
22	22	chain 'D' and (resid 390 through 439 )	D	G	390 - 439	354 - 403
23	23	chain 'E' and (resid 37 through 61 )	E	I	37 - 61	1 - 25
24	24	chain 'E' and (resid 62 through 141 )	E	I	62 - 141	26 - 105
25	25	chain 'E' and (resid 142 through 244 )	E	I	142 - 244	106 - 208
26	26	chain 'E' and (resid 245 through 344 )	E	I	245 - 344	209 - 308
27	27	chain 'E' and (resid 345 through 389 )	E	I	345 - 389	309 - 353
28	28	chain 'E' and (resid 390 through 439 )	E	I	390 - 439	354 - 403
29	29	chain 'F' and (resid 37 through 82 )	F	K	37 - 82	1 - 46
30	30	chain 'F' and (resid 83 through 344 )	F	K	83 - 344	47 - 308
31	31	chain 'F' and (resid 345 through 389 )	F	K	345 - 389	309 - 353
32	32	chain 'F' and (resid 390 through 439 )	F	K	390 - 439	354 - 403
33	33	chain 'G' and (resid 37 through 82 )	G	M	37 - 82	1 - 46
34	34	chain 'G' and (resid 83 through 344 )	G	M	83 - 344	47 - 308
35	35	chain 'G' and (resid 345 through 389 )	G	M	345 - 389	309 - 353
36	36	chain 'G' and (resid 390 through 439 )	G	M	390 - 439	354 - 403
37	37	chain 'H' and (resid 37 through 61 )	H	O	37 - 61	1 - 25
38	38	chain 'H' and (resid 62 through 141 )	H	O	62 - 141	26 - 105
39	39	chain 'H' and (resid 142 through 263 )	H	O	142 - 263	106 - 227
40	40	chain 'H' and (resid 264 through 344 )	H	O	264 - 344	228 - 308
41	41	chain 'H' and (resid 345 through 389 )	H	O	345 - 389	309 - 353
42	42	chain 'H' and (resid 390 through 439 )	H	O	390 - 439	354 - 403
43	43	chain 'I' and (resid 37 through 82 )	I	Q	37 - 82	1 - 46
44	44	chain 'I' and (resid 83 through 141 )	I	Q	83 - 141	47 - 105
45	45	chain 'I' and (resid 142 through 263 )	I	Q	142 - 263	106 - 227
46	46	chain 'I' and (resid 264 through 344 )	I	Q	264 - 344	228 - 308
47	47	chain 'I' and (resid 345 through 374 )	I	Q	345 - 374	309 - 338
48	48	chain 'I' and (resid 375 through 400 )	I	Q	375 - 400	339 - 364
49	49	chain 'I' and (resid 401 through 439 )	I	Q	401 - 439	365 - 403

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