PDB-7lnm: Ornithine Aminotransferase (OAT) cocrystallized with its inactiva...

ID or keywords:

Entry

Database: PDB / ID: 7lnm

Title

Ornithine Aminotransferase (OAT) cocrystallized with its inactivator - (1S,3S)-3-amino-4-(difluoromethylene)cyclopentene-1-carboxylic acid

Components

Ornithine aminotransferase, mitochondrial

Keywords

TRANSFERASE/Inactivator / Ornithine Aminotransferase / OAT / aminotransferase / inactivator / inhibitor / TRANSFERASE / TRANSFERASE-Inactivator complex

Function / homology

Function and homology information

L-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 ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2 Å

Authors

Butrin, A. / Catlin, D. / Zhu, W. / Liu, D. / Silverman, R.

Funding support

United States, 1items

Citation

Journal: J.Am.Chem.Soc. / Year: 2021
Title: Remarkable and Unexpected Mechanism for ( S )-3-Amino-4-(difluoromethylenyl)cyclohex-1-ene-1-carboxylic Acid as a Selective Inactivator of Human Ornithine Aminotransferase.
Authors: Zhu, W. / Doubleday, P.F. / Butrin, A. / Weerawarna, P.M. / Melani, R.D. / Catlin, D.S. / Dwight, T.A. / Liu, D. / Kelleher, N.L. / Silverman, R.B.

History

Deposition	Feb 7, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 25, 2021	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 2.0	Dec 25, 2024	Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / pdbx_distant_solvent_atoms / pdbx_entry_details / pdbx_modification_feature / pdbx_nonpoly_scheme / pdbx_validate_close_contact / struct_conn Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site_anisotrop.pdbx_auth_asym_id / _atom_site_anisotrop.pdbx_auth_seq_id / _pdbx_distant_solvent_atoms.auth_seq_id / _pdbx_entry_details.has_protein_modification / _pdbx_nonpoly_scheme.asym_id / _pdbx_nonpoly_scheme.auth_seq_num / _pdbx_nonpoly_scheme.ndb_seq_num / _pdbx_nonpoly_scheme.pdb_seq_num / _pdbx_nonpoly_scheme.pdb_strand_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7lnm.cif.gz	976.2 KB	Display	PDBx/mmCIF format
PDB format	pdb7lnm.ent.gz	818.5 KB	Display	PDB format
PDBx/mmJSON format	7lnm.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	7lnm_validation.pdf.gz	2.5 MB	Display	wwPDB validaton report
Full document	7lnm_full_validation.pdf.gz	2.5 MB	Display
Data in XML	7lnm_validation.xml.gz	109.3 KB	Display
Data in CIF	7lnm_validation.cif.gz	149.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ln/7lnm ftp://data.pdbj.org/pub/pdb/validation_reports/ln/7lnm	HTTPS FTP

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Related structure data

Related structure data	7lomC 7lonC 1oatS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7lon-2 7lon-1 2oat-3 2byl-1 7jx9-1 2e54-1 2can-1 4jex-d 7lnm-3 4jew-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

7lomC

7lonC

1oatS

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

B: Ornithine aminotransferase, mitochondrial

C: Ornithine aminotransferase, mitochondrial

E: Ornithine aminotransferase, mitochondrial

F: Ornithine aminotransferase, mitochondrial

I: Ornithine aminotransferase, mitochondrial

J: Ornithine aminotransferase, mitochondrial

hetero molecules

271 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

B: Ornithine aminotransferase, mitochondrial

C: Ornithine aminotransferase, mitochondrial

hetero molecules

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

2

E: Ornithine aminotransferase, mitochondrial

F: Ornithine aminotransferase, mitochondrial

hetero molecules

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

3

I: Ornithine aminotransferase, mitochondrial

J: Ornithine aminotransferase, mitochondrial

hetero molecules

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

Unit cell

Length a, b, c (Å)	115.720, 115.720, 188.021
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	145
Space group name H-M	P3₂

#1: Protein	Ornithine aminotransferase, mitochondrial / Ornithine delta-aminotransferase / Ornithine--oxo-acid aminotransferase Mass: 44860.320 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-Y7S / (1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid Mass: 372.310 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₅H₂₁N₂O₇P
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1690 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.69 Å³/Da / Density % sol: 54.29 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop Details: The freshly prepared enzyme was buffer exchanged into 50 mM Tricine pH 7.8 and concentrated to a protein concentration of 6 mg/mL. For each hanging drop, 2 ul of protein solution was mixed ...Details: The freshly prepared enzyme was buffer exchanged into 50 mM Tricine pH 7.8 and concentrated to a protein concentration of 6 mg/mL. For each hanging drop, 2 ul of protein solution was mixed with equal volume of well solution and 0.5 ul of 10 mM compound. The crystals with the best morphology and size grew in a final condition containing 12% PEG 8000, 200 mM NaCl, 10% glycerol, 50 mM Tricine pH 7.8.

Crystal

Density Matthews: 2.69 Å³/Da / Density % sol: 54.29 %

Crystal grow

Temperature: 293 K / Method: vapor diffusion, hanging drop
Details: The freshly prepared enzyme was buffer exchanged into 50 mM Tricine pH 7.8 and concentrated to a protein concentration of 6 mg/mL. For each hanging drop, 2 ul of protein solution was mixed ...

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-BM / Wavelength: 0.9787 Å

Detector

Type: ADSC QUANTUM 210r / Detector: CCD / Date: Oct 21, 2017

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9787 Å / Relative weight: 1

Reflection

Resolution: 2→68.56 Å / Num. obs: 190270 / % possible obs: 100 % / Redundancy: 3.9 % / CC_1/2: 0.993 / R_merge(I) obs: 0.118 / R_pim(I) all: 0.068 / R_rim(I) all: 0.136 / Net I/σ(I): 4.6 / Num. measured all: 749788 / Scaling rejects: 842

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. measured all	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Net I/σ(I) obs	% possible all
2-2.03	3.5	1.086	33035	9377	0.376	0.678	1.284	1.3	100
10.95-68.56	3.7	0.07	4224	1136	0.987	0.042	0.082	7.6	97.1

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
xia2		data scaling
PHASER		phasing
PDB_EXTRACT	3.27	data extraction
xia2		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1OAT

1oat

Resolution: 2→36.48 Å / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 1.98 / Phase error: 19.15 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.186	9669	5.08 %
R_work	0.158	-	-
obs	0.159	190160	100 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 40.9 Å²

Refinement step

Cycle: LAST / Resolution: 2→36.48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18938	0	150	1690	20778

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 (%)
2-2.02	0.3417	318	0.2766	6010	X-RAY DIFFRACTION	100
2.02-2.05	0.276	380	0.2518	5975	X-RAY DIFFRACTION	100
2.05-2.07	0.2942	294	0.2469	6077	X-RAY DIFFRACTION	100
2.07-2.1	0.2842	328	0.2354	6002	X-RAY DIFFRACTION	100
2.1-2.13	0.2546	314	0.2209	5998	X-RAY DIFFRACTION	100
2.13-2.15	0.2442	312	0.2046	6014	X-RAY DIFFRACTION	100
2.15-2.19	0.2241	326	0.2033	6066	X-RAY DIFFRACTION	100
2.19-2.22	0.2434	348	0.1939	5954	X-RAY DIFFRACTION	100
2.22-2.25	0.2052	280	0.1897	6081	X-RAY DIFFRACTION	100
2.25-2.29	0.2341	256	0.1879	6023	X-RAY DIFFRACTION	100
2.29-2.33	0.2133	346	0.1828	6032	X-RAY DIFFRACTION	100
2.33-2.37	0.2145	366	0.1775	6009	X-RAY DIFFRACTION	100
2.37-2.42	0.2112	288	0.1724	6005	X-RAY DIFFRACTION	100
2.42-2.47	0.2382	300	0.1754	6049	X-RAY DIFFRACTION	100
2.47-2.52	0.1978	372	0.166	5945	X-RAY DIFFRACTION	100
2.52-2.58	0.2069	270	0.1729	6107	X-RAY DIFFRACTION	100
2.58-2.64	0.2195	345	0.1722	6016	X-RAY DIFFRACTION	100
2.64-2.71	0.2038	352	0.1646	5951	X-RAY DIFFRACTION	100
2.71-2.79	0.2219	282	0.1644	6031	X-RAY DIFFRACTION	100
2.79-2.88	0.2225	278	0.1638	6068	X-RAY DIFFRACTION	100
2.88-2.99	0.2229	328	0.1619	6083	X-RAY DIFFRACTION	100
2.99-3.11	0.1968	300	0.1584	6004	X-RAY DIFFRACTION	100
3.11-3.25	0.1701	336	0.1594	6016	X-RAY DIFFRACTION	100
3.25-3.42	0.1751	330	0.1588	6015	X-RAY DIFFRACTION	100
3.42-3.63	0.1741	352	0.1433	6002	X-RAY DIFFRACTION	100
3.63-3.91	0.1447	344	0.1287	5956	X-RAY DIFFRACTION	100
3.91-4.31	0.1552	332	0.1192	6033	X-RAY DIFFRACTION	100
4.31-4.93	0.1222	339	0.1093	5996	X-RAY DIFFRACTION	100
4.93-6.2	0.1441	306	0.1373	6037	X-RAY DIFFRACTION	100
6.21-36.48	0.1539	347	0.1398	5936	X-RAY DIFFRACTION	99

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	1.3292	2.1611	0.4051	3.6011	0.4223	0.8466	0.0172	-0.1066	-0.4474	0.0898	-0.0567	-0.0419	0.7048	0.1785	0.008	0.6821	0.0857	0.0303	0.2571	0.063	0.3397	-6.9992	-15.3112	10.8101
2	1.1505	0.5509	0.2168	1.966	-0.2467	0.5188	0.1274	0.0901	-0.2229	-0.0257	-0.0729	-0.1494	0.4005	0.3904	-0.0167	0.5074	0.177	0.0101	0.3261	-0.0024	0.2156	6.7104	-7.7506	-9.7311
3	1.5372	-0.3214	0.5173	0.1079	0.1332	2.7985	-0.0029	0.01	0.1101	-0.0255	-0.075	0.016	-0.0066	0.1988	0.0713	0.2953	0.0102	-0.0202	0.1057	0.0294	0.1779	-8.5229	15.9029	-5.2873
4	3.4822	0.7313	0.3227	3.0016	0.7562	1.3937	0.034	0.1754	-0.1667	-0.1958	-0.1259	0.0506	0.1558	0.127	0.0943	0.3738	0.05	-0.0312	0.1472	0.0135	0.1595	-11.0063	12.6076	-16.4879
5	1.5983	0.0716	0.3426	1.27	-0.9656	2.1612	0.022	0.0672	-0.0199	-0.0531	-0.0939	-0.0934	0.1378	0.3314	0.084	0.3786	0.0955	0.0129	0.2045	0.0118	0.1716	1.8163	4.8757	-13.5328
6	3.6342	0.9823	1.0387	2.0355	0.3469	1.8525	-0.0625	0.0667	-0.1806	-0.1401	0.067	0.3338	0.4413	-0.0218	0.0037	0.5207	0.0762	-0.0125	0.1214	0.0366	0.2589	-12.4366	-9.9278	-15.6334
7	4.1676	0.8034	-1.6692	0.413	-1.1882	4.0748	0.1569	-0.0829	-0.2474	0.0662	0.0413	0.2177	0.3361	-0.252	-0.1776	0.5829	-0.0023	-0.0382	0.1601	0.0303	0.3469	-16.9168	-17.2496	-9.0128
8	2.3441	-1.3093	1.2561	2.1595	-1.5104	1.4885	0.0612	0.2496	0.2028	-0.3369	-0.1221	-0.4223	0.3139	0.7534	0.0494	0.3597	0.1281	0.0592	0.6723	0.022	0.3538	25.3598	3.1124	-5.4315
9	1.1035	-0.2908	-0.1909	1.1435	0.3229	1.5289	-0.0034	-0.134	-0.0456	0.0556	0.0285	-0.0438	0.1334	0.4193	-0.0299	0.3211	0.0489	-0.0136	0.2821	0.0476	0.152	4.5678	5.9745	14.3719
10	4.0938	0.1197	0.9166	2.1207	0.6771	1.6954	-0.0016	-0.2322	0.2031	0.0984	0.1245	-0.4916	0.1488	0.7762	-0.1231	0.3673	0.0951	0.0129	0.6303	0.0078	0.232	21.6712	4.5008	12.7882
11	0.8659	2.0446	-0.147	5.3638	-1.6452	3.1804	-0.1413	-0.0975	0.2121	0.0252	0.1633	-0.8535	-0.0883	0.8062	-0.0079	0.2747	0.0768	0.0139	0.9414	-0.0184	0.5734	33.4607	9.1377	6.4908
12	0.915	-1.6249	-0.3294	3.6243	0.6284	0.2981	0.0684	0.1565	0.4377	-0.045	-0.0564	0.0249	-0.7235	0.1247	-0.0278	0.7321	-0.0692	-0.0111	0.2774	0.086	0.3519	50.9034	-18.0576	-30.8438
13	1.442	-1.3905	0.0825	2.3698	-0.4598	0.7343	0.1344	0.0334	0.2874	-0.1394	-0.0345	0.0879	-0.3774	0.253	-0.061	0.6518	-0.1783	0.04	0.237	0.0022	0.2993	58.2055	-16.1784	-12.3808
14	4.3141	0.1075	-1.4824	1.9156	-0.0626	2.406	0.1318	-0.1703	0.1199	0.1936	-0.0326	-0.3885	-0.3675	0.6646	-0.1135	0.3757	-0.147	-0.0591	0.4309	0.0413	0.2359	72.0775	-36.7611	-7.268
15	1.4488	0.3115	-0.5034	0.12	0.1848	2.6053	-0.017	0	-0.1341	0.0118	-0.0725	0.0384	0.0066	0.1947	0.0873	0.3176	-0.0153	0.0198	0.1066	0.0302	0.1935	49.3386	-49.3237	-14.4626
16	3.6241	-0.9464	-0.1708	2.9892	0.8804	1.4692	0.0183	-0.1615	0.1538	0.1865	-0.1575	-0.0019	-0.1119	0.0938	0.1383	0.3731	-0.0507	0.0288	0.1448	0.017	0.1635	46.8966	-45.9574	-3.4149
17	1.5262	0.0859	-0.1279	1.3115	-1.0748	2.015	0.0378	-0.0247	-0.0078	-0.0087	-0.1036	-0.1344	-0.1342	0.3221	0.0774	0.3825	-0.0987	-0.0138	0.2047	0.0091	0.1674	59.693	-38.3028	-6.2298
18	3.3001	-0.7168	-1.0537	1.9395	0.3381	1.7495	-0.0184	-0.0611	0.1824	0.1088	0.0552	0.3039	-0.4412	-0.0088	-0.024	0.5409	-0.0806	0.0074	0.1291	0.0426	0.2477	45.4451	-23.4679	-4.1579
19	4.0607	-0.9849	1.4465	0.6595	-1.5328	3.8557	0.2083	0.0614	0.2667	-0.0607	0.048	0.2283	-0.2719	-0.2632	-0.2346	0.6094	-0.0136	0.045	0.1648	0.0352	0.3609	40.9624	-16.1686	-10.7403
20	8.5705	0.0482	-1.4956	4.7246	-0.9049	5.3243	-0.0236	-0.7017	0.0682	0.6445	-0.0755	-0.7643	-0.2926	0.8914	0.0763	0.4021	-0.0413	-0.1145	0.6047	0.0811	0.3865	80.4092	-42.5203	-6.1801
21	1.7432	-0.0691	-0.1605	1.1784	0.2381	0.921	0.0488	-0.0118	0.223	-0.0342	0.0152	-0.2027	-0.3831	0.5005	-0.0469	0.454	-0.2107	0.0182	0.4316	0.0336	0.2553	72.0984	-26.1447	-24.526
22	2.686	0.271	-0.4022	1.4954	-0.4821	2.3909	-0.0069	0.1238	-0.1929	-0.0179	0.0223	-0.0489	0.1844	0.3734	-0.0175	0.3141	0.0057	0.0099	0.1972	0.0059	0.147	60.4212	-48.7286	-36.1495
23	3.0255	0.3247	-0.2662	1.6491	0.5472	1.972	-0.0176	0.2889	-0.141	-0.1048	0.0813	-0.2609	-0.1925	0.7233	-0.0702	0.3553	-0.1017	0.0155	0.4739	0.0452	0.2143	74.2838	-36.4566	-33.8169
24	1.1824	-1.8553	0.1267	5.1677	-1.7491	3.5107	-0.0076	0.0583	-0.2799	-0.0508	0.2037	-0.6804	0.0848	0.83	-0.159	0.2888	-0.084	-0.0263	0.9841	-0.0471	0.5779	91.3328	-42.5186	-26.2039
25	0.8017	-0.8674	0.1627	0.9278	-0.1782	0.0341	-0.0541	-0.2441	-0.0166	0.4186	0.4299	0.5983	-0.3248	-0.636	-0.2123	0.559	0.2541	0.2783	0.566	0.2476	0.8044	-54.6824	49.1664	3.5494
26	0.4436	-0.1462	-0.4972	0.7583	-0.1095	1.2168	0.016	0.0845	-0.0146	-0.0978	0.3004	0.6253	0.0044	-0.6476	-0.2802	0.3319	-0.0523	-0.1313	0.4589	0.2495	0.6945	-53.4325	34.0714	-20.3857
27	0.6058	0.0392	0.2818	0.5328	-0.862	1.7056	0.0195	0.0129	0.0725	0.0384	0.0594	0.1978	-0.061	-0.0459	-0.0811	0.2772	0.0079	-0.0048	0.0976	0.0253	0.25	-26.8245	40.6678	-16.865
28	2.8071	-1.1852	-0.4218	2.4892	0.3665	0.8607	-0.048	0.0714	0.238	-0.1215	0.1379	0.3621	-0.1261	-0.1927	-0.098	0.3048	0.0177	-0.044	0.176	0.0883	0.331	-35.6227	48.2386	-25.507
29	1.6914	-0.8606	-0.28	3.0549	-0.087	1.3306	0.0633	-0.0329	0.163	0.0145	0.2992	0.4005	-0.2909	-0.446	-0.2537	0.3118	0.0777	0.0339	0.3022	0.1729	0.4554	-46.7399	48.9706	-17.3854
30	0.0562	-0.1228	-0.087	1.1701	0.2539	0.4412	0.0712	0.029	0.2115	0.2485	0.1114	0.1715	-0.3556	-0.2708	0.0252	0.6688	0.4208	0.2546	0.3653	0.2599	0.7837	-51.4129	62.5281	-6.1185
31	0.2942	0.4203	-0.2739	0.6148	-0.4487	0.5821	0.016	0.1201	-0.0627	-0.2759	0.3835	0.5786	0.276	-0.6684	-0.2933	0.4591	-0.1816	-0.1961	0.5581	0.2783	0.8305	-56.1324	20.1948	-17.6166
32	0.6824	-0.0823	-0.0916	0.9198	-0.4854	1.2883	0.034	-0.0378	-0.0005	0.0566	0.1245	0.34	-0.0732	-0.2139	-0.1421	0.2747	0.0048	0.0439	0.1339	0.0605	0.3168	-34.366	29.6985	-0.5062
33	2.4034	1.0585	0.3094	2.423	0.127	0.959	-0.0236	-0.0751	-0.2147	0.1112	0.1482	0.3941	0.1158	-0.2045	-0.1302	0.3004	-0.0206	0.0459	0.1665	0.0874	0.3396	-35.6277	18.4858	5.8418
34	1.6601	0.7902	0.2878	3.3195	-0.1139	1.35	0.0778	0.036	-0.1399	-0.0539	0.2662	0.3874	0.2916	-0.4429	-0.2451	0.3046	-0.0769	-0.0309	0.3079	0.1671	0.451	-46.6912	17.7058	-2.4701
35	0.0358	0.0592	0.0738	1.0327	0.2366	0.4288	0.1298	-0.0542	-0.186	-0.2183	0.1318	0.1241	0.3565	-0.2624	0.0051	0.6876	-0.4557	-0.2617	0.3383	0.2648	0.7898	-51.2318	4.4564	-13.7089

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'B' AND (RESID 36 THROUGH 61 )
2	X-RAY DIFFRACTION	2	CHAIN 'B' AND (RESID 62 THROUGH 141 )
3	X-RAY DIFFRACTION	3	CHAIN 'B' AND (RESID 142 THROUGH 220 )
4	X-RAY DIFFRACTION	4	CHAIN 'B' AND (RESID 221 THROUGH 263 )
5	X-RAY DIFFRACTION	5	CHAIN 'B' AND (RESID 264 THROUGH 326 )
6	X-RAY DIFFRACTION	6	CHAIN 'B' AND (RESID 327 THROUGH 389 )
7	X-RAY DIFFRACTION	7	CHAIN 'B' AND (RESID 390 THROUGH 439 )
8	X-RAY DIFFRACTION	8	CHAIN 'C' AND (RESID 36 THROUGH 94 )
9	X-RAY DIFFRACTION	9	CHAIN 'C' AND (RESID 95 THROUGH 313 )
10	X-RAY DIFFRACTION	10	CHAIN 'C' AND (RESID 314 THROUGH 389 )
11	X-RAY DIFFRACTION	11	CHAIN 'C' AND (RESID 390 THROUGH 439 )
12	X-RAY DIFFRACTION	12	CHAIN 'E' AND (RESID 36 THROUGH 61 )
13	X-RAY DIFFRACTION	13	CHAIN 'E' AND (RESID 62 THROUGH 105 )
14	X-RAY DIFFRACTION	14	CHAIN 'E' AND (RESID 106 THROUGH 141 )
15	X-RAY DIFFRACTION	15	CHAIN 'E' AND (RESID 142 THROUGH 220 )
16	X-RAY DIFFRACTION	16	CHAIN 'E' AND (RESID 221 THROUGH 263 )
17	X-RAY DIFFRACTION	17	CHAIN 'E' AND (RESID 264 THROUGH 326 )
18	X-RAY DIFFRACTION	18	CHAIN 'E' AND (RESID 327 THROUGH 389 )
19	X-RAY DIFFRACTION	19	CHAIN 'E' AND (RESID 390 THROUGH 439 )
20	X-RAY DIFFRACTION	20	CHAIN 'F' AND (RESID 36 THROUGH 61 )
21	X-RAY DIFFRACTION	21	CHAIN 'F' AND (RESID 62 THROUGH 141 )
22	X-RAY DIFFRACTION	22	CHAIN 'F' AND (RESID 142 THROUGH 263 )
23	X-RAY DIFFRACTION	23	CHAIN 'F' AND (RESID 264 THROUGH 389 )
24	X-RAY DIFFRACTION	24	CHAIN 'F' AND (RESID 390 THROUGH 439 )
25	X-RAY DIFFRACTION	25	CHAIN 'I' AND (RESID 36 THROUGH 82 )
26	X-RAY DIFFRACTION	26	CHAIN 'I' AND (RESID 83 THROUGH 141 )
27	X-RAY DIFFRACTION	27	CHAIN 'I' AND (RESID 142 THROUGH 220 )
28	X-RAY DIFFRACTION	28	CHAIN 'I' AND (RESID 221 THROUGH 290 )
29	X-RAY DIFFRACTION	29	CHAIN 'I' AND (RESID 291 THROUGH 389 )
30	X-RAY DIFFRACTION	30	CHAIN 'I' AND (RESID 390 THROUGH 439 )
31	X-RAY DIFFRACTION	31	CHAIN 'J' AND (RESID 36 THROUGH 106 )
32	X-RAY DIFFRACTION	32	CHAIN 'J' AND (RESID 107 THROUGH 220 )
33	X-RAY DIFFRACTION	33	CHAIN 'J' AND (RESID 221 THROUGH 290 )
34	X-RAY DIFFRACTION	34	CHAIN 'J' AND (RESID 291 THROUGH 389 )
35	X-RAY DIFFRACTION	35	CHAIN 'J' AND (RESID 390 THROUGH 439 )

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