PDB-5jo5: Crystal structure of 10E8 gHV-gLV antigen-binding fragment.

ID or keywords:

Entry

Database: PDB / ID: 5jo5

Title

Crystal structure of 10E8 gHV-gLV antigen-binding fragment.

Components

10E8 gHV
10E8 gLV

Keywords

IMMUNE SYSTEM / MPER / HIV-1 / Antibody development / neutralizing

Function / homology

Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta

Function and homology information

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.7 Å

Authors

Joyce, M.G. / Mascola, J.R. / Kwong, P.D.

Citation

Journal: Plos One / Year: 2016
Title: Developmental Pathway of the MPER-Directed HIV-1-Neutralizing Antibody 10E8.
Authors: Soto, C. / Ofek, G. / Joyce, M.G. / Zhang, B. / McKee, K. / Longo, N.S. / Yang, Y. / Huang, J. / Parks, R. / Eudailey, J. / Lloyd, K.E. / Alam, S.M. / Haynes, B.F. / Mullikin, J.C. / ...

History

Deposition	May 2, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 13, 2016	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_oper_list Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5jo5.cif.gz	953.5 KB	Display	PDBx/mmCIF format
PDB format	pdb5jo5.ent.gz	808.6 KB	Display	PDB format
PDBx/mmJSON format	5jo5.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5jo5_validation.pdf.gz	476 KB	Display	wwPDB validaton report
Full document	5jo5_full_validation.pdf.gz	490.4 KB	Display
Data in XML	5jo5_validation.xml.gz	78 KB	Display
Data in CIF	5jo5_validation.cif.gz	114.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jo/5jo5 ftp://data.pdbj.org/pub/pdb/validation_reports/jo/5jo5	HTTPS FTP

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Related structure data

Related structure data	5jnyC 5jr1C 4g6fS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2fl5-4 1jnh-1 4f58-2 8fab-2 5ihz-3 7jxc-d 6e65-d 5cd3-1 3d69-2 6bla-d 7jmx-d 3g6a-2 5cgy-1 3uyr-d 5y2k-2 2fl5-3 5vz1-2 5f6h-3 1uwg-1 1xz0-2 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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

Related structure data

5jnyC

5jr1C

4g6fS

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#163 - Jul 2013 HIV Capsid similarity (1) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

Deposited unit

H: 10E8 gHV

L: 10E8 gLV

A: 10E8 gHV

B: 10E8 gLV

C: 10E8 gHV

D: 10E8 gLV

E: 10E8 gHV

F: 10E8 gLV

190 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

H: 10E8 gHV

L: 10E8 gLV

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

2

A: 10E8 gHV

B: 10E8 gLV

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

3

C: 10E8 gHV

D: 10E8 gLV

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

4

E: 10E8 gHV

F: 10E8 gLV

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

Unit cell

Length a, b, c (Å)	115.624, 65.506, 128.483
Angle α, β, γ (deg.)	90.00, 103.99, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Antibody	10E8 gHV Mass: 24838.801 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#2: Antibody	10E8 gLV Mass: 22579.902 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1724 / Source method: isolated from a natural source / Formula: H₂O
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: 2.49 Å³/Da / Density % sol: 50.59 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 15% peg8000, 10% Isopropanol, imidazole, pH 6.5 / PH range: 6.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Dec 5, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.5→50 Å / Num. obs: 296215 / % possible obs: 100 % / Redundancy: 4 % / Net I/σ(I): 7.87

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Processing

Software

Name	Version	Classification
PHENIX	(1.10_2155: ???)	refinement
PDB_EXTRACT	3.2	data extraction
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4g6f

4g6f

Resolution: 1.7→38.472 Å / SU ML: 0.17 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 38.35 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2626	10348	5.06 %
R_work	0.2331	-	-
obs	0.2345	204610	99.72 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.7→38.472 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12964	0	0	1724	14688

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	13288
X-RAY DIFFRACTION	f_angle_d	0.687	18090
X-RAY DIFFRACTION	f_dihedral_angle_d	13.307	7963
X-RAY DIFFRACTION	f_chiral_restr	0.047	2038
X-RAY DIFFRACTION	f_plane_restr	0.004	2313

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 (%)
1.7-1.7193	0.2825	318	0.2608	6502	X-RAY DIFFRACTION	100
1.7193-1.7395	0.2748	340	0.2577	6434	X-RAY DIFFRACTION	100
1.7395-1.7608	0.2946	328	0.2532	6448	X-RAY DIFFRACTION	100
1.7608-1.783	0.2803	336	0.2484	6491	X-RAY DIFFRACTION	100
1.783-1.8065	0.269	368	0.245	6414	X-RAY DIFFRACTION	100
1.8065-1.8313	0.29	372	0.2428	6387	X-RAY DIFFRACTION	100
1.8313-1.8574	0.2729	341	0.2368	6438	X-RAY DIFFRACTION	100
1.8574-1.8851	0.2617	354	0.2299	6480	X-RAY DIFFRACTION	100
1.8851-1.9146	0.2814	316	0.2331	6462	X-RAY DIFFRACTION	100
1.9146-1.946	0.2656	368	0.2323	6444	X-RAY DIFFRACTION	100
1.946-1.9795	0.2609	330	0.23	6508	X-RAY DIFFRACTION	100
1.9795-2.0155	0.2367	331	0.2233	6428	X-RAY DIFFRACTION	100
2.0155-2.0543	0.2519	366	0.2208	6500	X-RAY DIFFRACTION	100
2.0543-2.0962	0.2691	342	0.22	6424	X-RAY DIFFRACTION	100
2.0962-2.1418	0.2274	369	0.2143	6437	X-RAY DIFFRACTION	100
2.1418-2.1916	0.2419	313	0.2176	6527	X-RAY DIFFRACTION	100
2.1916-2.2464	0.2534	353	0.213	6443	X-RAY DIFFRACTION	100
2.2464-2.3072	0.2457	324	0.2225	6461	X-RAY DIFFRACTION	100
2.3072-2.375	0.2489	340	0.2266	6508	X-RAY DIFFRACTION	100
2.375-2.4517	0.2624	384	0.2246	6452	X-RAY DIFFRACTION	100
2.4517-2.5393	0.2668	343	0.2259	6462	X-RAY DIFFRACTION	100
2.5393-2.6409	0.2646	343	0.2314	6485	X-RAY DIFFRACTION	100
2.6409-2.7611	0.2452	386	0.2284	6460	X-RAY DIFFRACTION	100
2.7611-2.9066	0.2544	333	0.233	6502	X-RAY DIFFRACTION	100
2.9066-3.0887	0.2781	355	0.2377	6505	X-RAY DIFFRACTION	100
3.0887-3.327	0.2724	336	0.2294	6521	X-RAY DIFFRACTION	100
3.327-3.6616	0.2469	340	0.2309	6540	X-RAY DIFFRACTION	100
3.6616-4.1909	0.2753	371	0.2342	6522	X-RAY DIFFRACTION	100
4.1909-5.2779	0.2464	345	0.2288	6578	X-RAY DIFFRACTION	100
5.2779-38.4819	0.3043	303	0.2743	6499	X-RAY DIFFRACTION	96

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	0.5074	-0.0283	0.0479	1.1027	0.3312	0.4967	-0.0574	-0.046	-0.0807	0.1386	-0.0182	0.1738	0.1039	-0.1703	0.0823	0.1069	-0.0179	0.0137	0.0756	-0.0293	0.1372	-3.9077	-21.7031	-60.9866
2	0.8542	0.2294	0.3341	1.1737	-0.4476	1.646	-0.064	-0.1137	0.152	0.1803	-0.049	0.2537	-0.2586	-0.1913	-0.0561	0.09	-0.0119	0.0075	-0.0173	-0.0725	0.1031	-3.2458	-11.5426	-56.1709
3	0.7742	0.1508	-0.6082	0.2714	0.2451	1.2378	-0.0162	0.0672	0.0064	-0.0092	0.0243	0.0547	0.0668	-0.0881	-0.0181	0.0804	0.0267	-0.015	0.0437	0.0003	0.0592	13.1162	-18.7114	-84.7082
4	0.404	-0.0622	-0.1147	0.3531	0.0436	0.3329	-0.0116	0.0697	0.0529	-0.0842	-0.05	-0.0331	0.1319	0.039	-0.0849	0.1228	0.0322	0.031	0.1093	-0.0021	0.0534	22.0827	-16.3834	-88.8312
5	2.086	-0.4278	-0.8502	0.5126	-0.4535	1.3896	-0.0542	0.1072	0.1223	-0.1274	0.0537	0.1672	-0.0202	-0.1495	-0.0649	0.1323	-0.0329	-0.0474	0.0917	0.0376	0.1181	4.5526	5.1641	-67.8325
6	6.1436	1.1656	-0.6015	0.5066	-0.1854	0.7461	0.1027	0.4843	0.0381	-0.1126	0.0334	0.4028	-0.1362	-0.1386	-0.0104	0.1862	0.0117	-0.0388	0.1751	-0.0207	0.244	-5.9488	5.5202	-65.0435
7	0.8039	0.2032	0.3782	1.049	-0.1663	0.898	0.0026	0.0516	0.1042	-0.0268	-0.0727	-0.0941	-0.1826	0.0726	-0.0241	0.1088	0.0217	-0.029	0.0949	-0.0278	0.1055	2.0418	-3.9774	-59.3532
8	0.4031	0.2234	-0.2107	1.0618	0.0982	0.1588	0.0021	-0.0282	0.0386	0.0022	-0.1249	0.2064	-0.0494	-0.102	-0.0611	0.163	-0.0131	-0.0517	0.0637	-0.1021	0.0437	3.3338	1.7302	-50.6833
9	0.304	0.3648	0.06	0.6278	0.3467	0.4783	-0.0724	0.0464	0.0978	-0.1066	-0.0893	0.2771	-0.1327	-0.072	-0.1605	0.0427	-0.0325	-0.0456	0.0081	-0.0014	0.1427	-1.1674	0.1649	-61.7432
10	0.0457	-0.0317	-0.0106	0.0247	0.0294	0.2253	0.0927	0.063	0.1478	-0.0858	0.0192	-0.0507	-0.0988	0.0751	0.4062	0.1847	-0.1079	0.0165	0.0849	0.0631	0.1236	15.9054	4.9736	-72.2531
11	0.7782	0.3343	0.2988	2.7886	1.9711	1.906	0.0774	0.1111	0.0021	-0.2285	-0.1888	0.0685	0.0363	-0.0065	0.0406	0.2835	0.0318	-0.0466	0.1964	-0.0279	0.1145	12.6323	-12.5782	-98.3749
12	0.3436	0.5851	0.6178	1.0121	1.2271	2.8571	0.0859	0.1093	0.0677	-0.1366	-0.1937	0.31	-0.2623	-0.4338	0.2411	0.113	0.0115	-0.0475	0.177	-0.0713	0.0846	11.1126	-2.2651	-86.119
13	0.4278	-0.027	0.0149	1.7586	0.0197	1.5508	-0.2297	0.2301	0.3054	0.3834	-0.0979	0.2074	-0.0642	-0.1315	0.0744	0.2931	-0.0757	0.0094	0.3108	-0.0042	0.1884	10.1771	-4.616	-84.0987
14	0.3216	0.1533	0.3412	0.093	0.0834	1.2785	-0.0622	0.1692	0.113	-0.2712	-0.1173	0.2743	-0.2764	-0.178	-0.1182	0.2824	-0.0306	-0.1845	0.1533	-0.1319	0.0112	7.5589	-3.2816	-94.5016
15	0.5404	-0.0351	-0.2569	0.6301	-0.0416	1.33	-0.137	0.2341	-0.1609	-0.2334	-0.0311	-0.0711	-0.1485	0.0744	-0.1964	0.1133	-0.0595	0.0193	0.1299	-0.0392	0.1248	-11.4713	37.6206	-4.5216
16	0.9351	0.1877	-0.3153	0.9333	0.2889	0.444	-0.0937	0.3397	-0.0232	-0.3201	0.132	0.0763	-0.1666	-0.0775	0.0375	0.1643	-0.0073	-0.0193	0.1079	-0.0102	0.081	-16.6957	30.7151	-13.243
17	1.6394	0.1587	-1.2273	0.6772	0.2413	2.2322	-0.0241	0.2348	0.3268	-0.2505	0.125	0.2366	-0.3149	-0.1198	-0.0379	0.1617	-0.0336	-0.0634	0.1608	-0.0073	0.1849	-21.4014	36.018	-11.7967
18	1.2198	0.067	0.1202	1.0314	0.0906	0.5518	-0.0629	0.2404	0.0457	-0.2044	0.0998	0.0853	-0.1447	0.0959	0.0759	0.1054	-0.017	-0.0127	0.087	-0.022	0.0993	-19.5673	37.2292	-4.2911
19	1.8847	0.0221	-0.0881	2.3484	1.0322	2.0994	0.0209	0.2457	-0.2079	-0.3668	-0.0028	0.025	0.131	-0.0748	-0.1052	0.1463	-0.0159	-0.0284	0.1207	-0.0198	0.1073	-14.1426	23.1293	-14.0117
20	0.348	0.2029	0.4529	0.3202	0.2692	1.1758	-0.0758	0.0763	-0.0673	-0.0456	0.1019	-0.0178	-0.1166	-0.0317	-0.1708	0.0622	0.0648	-0.0496	0.0292	0.0345	0.0039	-13.1934	37.8898	8.4564
21	3.6107	-1.8335	0.4074	2.0414	0.5767	1.3598	0.092	-0.2089	-0.4192	0.2115	0.0378	0.3073	0.1159	-0.072	0.1204	0.155	-0.0187	0.0021	0.0794	-0.0329	0.0713	-11.942	21.6968	32.7399
22	0.5618	0.4641	0.2719	1.116	-0.435	1.0195	0.0694	-0.0118	-0.0776	0.0541	-0.0149	-0.0074	0.0369	0.0297	-0.0608	0.0859	0.0378	-0.0049	0.0613	-0.0136	0.0357	-6.498	28.0299	25.3719
23	1.193	0.6372	-0.2386	5.5377	-2.6593	3.3954	0.048	-0.1845	-0.1318	0.3003	-0.0725	0.2053	0.2096	-0.2095	0.0354	0.279	0.0036	0.0903	0.1454	-0.0553	0.126	-7.4016	31.9167	33.853
24	2.527	0.2004	0.6879	0.1091	0.4309	1.7315	-0.0604	-0.0419	-0.2827	-0.0491	0.0699	0.2637	0.235	-0.1351	0.0213	0.1278	-0.0191	-0.0086	0.1266	0.0404	0.2651	-15.2974	7.0452	-2.7573
25	0.9135	-0.1706	-0.0778	1.097	-0.097	0.838	-0.0595	0.0822	-0.0741	-0.2284	-0.0245	0.2279	0.1699	-0.0556	0.0142	-0.0044	-0.0088	0.037	0.0626	-0.0413	0.0883	-11.7011	12.9802	-9.5402
26	0.1889	0.002	-0.1841	0.168	0.1032	0.399	-0.0135	0.0467	-0.1015	-0.0512	-0.1308	0.0616	0.0641	-0.0819	-0.4961	-0.1518	0.2208	0.2609	0.0104	-0.2011	-0.2048	-13.5506	16.3375	20.3725
27	1.5679	-0.3631	-0.254	1.3337	0.3088	1.0731	0.0426	-0.004	-0.0984	0.0938	-0.0686	0.3578	0.0637	-0.278	0.0858	0.1013	0.0583	0.0373	0.1588	-0.0417	0.1211	-19.6739	16.2407	22.0927
28	1.5003	-0.23	0.3578	1.1817	0.221	0.5278	0.1112	0.1378	0.0415	0.0883	0.0539	0.2218	-0.1888	0.029	-0.1242	0.1607	-0.0027	-0.0264	0.1185	0.0162	0.2292	-30.7629	37.6347	-57.5805
29	0.9852	-0.3246	0.0349	0.8122	-0.3643	0.8776	-0.0071	-0.2772	0.038	0.2151	0.0479	0.0833	-0.1653	-0.0912	-0.0607	0.1757	0.0086	-0.0154	0.2299	0.002	0.2124	-29.3009	32.8709	-48.274
30	1.4904	0.0314	0.5793	1.2815	-0.0813	1.6387	-0.0864	-0.1435	-0.0686	0.0454	0.1029	0.0461	-0.222	0.2231	-0.0846	0.1944	0.004	-0.0386	0.1595	0.0206	0.1895	-21.6706	28.5107	-49.9605
31	1.6884	-0.1378	-1.3884	0.8289	0.4437	2.935	0.012	-0.0815	-0.0829	0.1172	-0.0425	0.0152	-0.2265	-0.0278	-0.0993	0.1735	-0.0264	0.0014	0.1556	-0.0264	0.1618	-20.8412	36.0709	-50.5503
32	0.9047	0.1461	0.4215	0.5129	-0.4637	1.053	-0.1061	0.1115	0.1196	0.1014	0.029	-0.0497	-0.0124	0.2138	-0.1191	0.1315	-0.0445	-0.0191	0.1463	-0.0333	0.1706	-22.6971	37.2321	-58.0451
33	1.0781	0.3633	-0.3123	2.6902	-1.4516	3.3571	-0.0492	-0.2263	-0.2327	0.4351	0.0618	0.024	-0.0066	0.0983	0.0936	0.2067	-0.0041	-0.0016	0.1695	0.0211	0.2243	-28.0805	23.4283	-48.613
34	0.2514	0.017	0.6275	1.2087	-0.3173	1.6689	-0.3061	0.1512	0.1324	-0.2449	-0.0487	0.1388	-0.3022	0.0737	-0.0774	0.241	-0.0383	-0.0664	0.1816	0.0375	0.274	-29.1167	37.9358	-70.3651
35	2.6433	2.9189	-0.0357	7.1786	0.7555	1.1564	0.0293	0.2977	-0.584	-0.2634	-0.0056	-0.3319	0.3489	0.0244	-0.11	0.4398	-0.0899	-0.0899	0.3471	-0.1142	0.32	-30.3342	21.739	-95.1005
36	0.4313	-0.0273	0.1141	0.9691	0.6176	1.1774	0.0449	-0.0358	-0.1808	0.0064	0.102	0.0016	0.0066	0.0577	-0.0788	0.2905	-0.0633	-0.0354	0.2775	-0.01	0.2276	-34.8586	26.9451	-86.6069
37	0.7308	0.8899	0.8266	3.121	1.9803	2.7652	0.2049	-0.081	-0.0562	-0.0902	-0.1282	0.0136	-0.0622	-0.1013	-0.0068	0.2753	-0.0284	-0.0172	0.2487	-0.0243	0.2193	-37.2505	32.181	-93.8153
38	1.3057	-0.1538	0.9197	0.4677	0.5443	2.4158	0.0125	0.2684	-0.0813	-0.0282	0.0687	-0.2426	-0.0598	0.1387	-0.0711	0.1186	0.0051	0.0157	0.1351	0.0395	0.2751	-30.6197	7.3305	-62.5204
39	4.5908	0.5697	2.377	0.8396	0.6698	2.5884	-0.0089	-0.0232	-0.208	0.1397	0.0659	-0.3759	0.2207	-0.0403	-0.1656	0.196	-0.0043	-0.0379	0.1731	0.0327	0.416	-22.3907	6.6592	-55.6618
40	1.5362	0.2336	-0.7386	1.5024	0.4556	0.5693	0.0667	0.0321	-0.35	0.2635	0.1055	0.1369	0.0406	0.066	-0.0051	0.2255	0.0064	-0.0867	0.1161	-0.0023	0.3216	-31.7166	16.3355	-53.6286
41	3.3155	1.349	1.9315	1.7623	0.8503	3.2223	0.1197	-0.1342	-0.2634	0.6121	0.0608	0.3072	0.1558	-0.2694	-0.0082	0.3206	0.001	-0.0275	0.3096	0.0822	0.4385	-36.6258	10.5684	-46.2943
42	1.257	0.3033	0.2401	0.8021	0.0368	0.8786	-0.0665	-0.1424	-0.3451	0	0.0978	-0.0001	0.0893	-0.1379	0.011	0.168	-0.0053	-0.0099	0.1874	0.0146	0.3162	-33.4522	8.6252	-56.201
43	3.2465	0.1244	1.538	1.3952	0.3793	3.6865	-0.1825	-0.0271	-0.2087	0.4639	0.084	-0.3433	0.0266	0.6766	-0.1048	0.2623	-0.0315	-0.086	0.2334	0.025	0.2853	-17.547	18.7725	-51.7368
44	0.2875	0.126	-0.0248	0.237	0.2654	0.4376	-0.0922	0.1038	0.213	-0.1206	0.0996	-0.0082	0.0734	-0.1295	0.0179	0.1499	-0.0478	-0.0243	0.1724	-0.0173	0.2454	-38.5892	7.6998	-71.5867
45	0.5027	0.148	-0.4804	0.6348	-0.4807	1.0017	0.1118	-0.0869	-0.0746	-0.0191	-0.2349	-0.2641	-0.1988	0.3201	0.1292	0.2626	-0.0372	0.0295	0.2534	0.0443	0.3322	-25.4404	19.2301	-86.4729
46	0.675	-0.2014	-0.5257	1.5746	0.4242	1.6022	-0.1601	-0.1052	-0.1415	0.2582	-0.006	-0.0709	-0.0599	0.2168	0.0914	0.3623	-0.0942	0.0147	0.3962	0.0619	0.3363	-27.4263	17.3074	-79.1161
47	1.7234	-0.363	-0.0593	0.5874	0.4255	0.3439	-0.213	0.2721	-0.4353	-0.0858	-0.1777	-0.6116	0.216	0.3426	0.1905	0.3191	0.0552	0.1274	0.3892	0.1065	0.5533	-20.0053	15.6511	-87.3097
48	1.1009	0.0228	-0.0182	1.1593	0.0442	1.0403	0.0289	-0.0159	-0.0254	0.0967	0.0767	0.1306	0.0835	-0.0485	-0.1028	0.1243	-0.003	-0.0002	0.167	0.0101	0.1998	-38.3756	-21.7031	-1.3629
49	1.8738	0.149	-0.769	1.189	-0.621	2.4532	-0.102	0.0977	0.1216	-0.3186	-0.0529	-0.2285	-0.0307	0.134	0.0295	0.1818	0.0135	0.0177	0.1772	0.0194	0.3015	-38.9775	-11.5774	-6.0555
50	0.7359	-0.0316	-0.5358	1.5049	0.405	1.7715	-0.1002	-0.0776	-0.0209	0.4752	-0.1669	0.0397	0.1077	0.1787	0.2437	0.2423	-0.0494	0.0458	0.2042	0.0383	0.2655	-55.4084	-18.7085	22.3954
51	0.9626	-0.0624	0.0329	1.3979	0.1789	0.9399	0.094	0.0753	0.2025	0.1233	-0.0961	-0.035	-0.0991	-0.0636	-0.028	0.3456	0.0018	0.0063	0.2571	0.0389	0.2649	-63.8404	-15.702	25.317
52	2.1793	-0.7999	-0.523	7.5021	3.2246	2.2012	0.3835	-0.2637	0.1748	0.2892	-0.1398	0.1736	0.0554	0.0747	0.1639	0.483	-0.1003	0.0085	0.2284	-0.0196	0.2037	-66.9767	-19.6839	33.1028
53	2.9914	-0.5667	0.0181	0.1218	0.1272	1.083	0.0508	-0.2883	0.1535	-0.0419	0.0237	-0.2846	-0.1204	-0.0391	-0.0357	0.1321	0.0056	0.019	0.1887	-0.0089	0.3827	-42.2618	5.305	4.2374
54	0.3621	-0.2857	0.2849	0.5005	0.168	0.7735	0.0257	0.1976	0.107	0.0599	0.072	-0.0037	0.0331	-0.0771	0.0298	0.1414	0.04	0.0631	0.1475	-0.0076	0.3335	-44.3295	-3.975	-2.9906
55	1.2167	0.2933	0.2728	1.2731	0.6546	1.2762	0.1717	0.2204	0.0664	-0.0237	0.0182	-0.157	-0.1684	-0.166	0.0334	0.1775	0.0262	0.0588	0.2631	0.0353	0.3505	-43.1638	4.3926	-7.5365
56	1.8732	-0.8555	-0.2076	1.4916	-0.1469	0.5315	-0.071	-0.0004	0.0011	-0.0933	0.0792	0.0606	-0.174	-0.0734	0.0142	0.1966	0.0105	-0.0016	0.2075	0.0339	0.2402	-51.5746	0.9856	-0.6438
57	2.37	0.2761	-1.4153	0.1982	0.3141	2.3943	-0.0639	0.0196	0.1067	-0.1994	0.0844	-0.5343	-0.0437	0.3364	-0.0016	0.1677	-0.0025	0.032	0.2528	0.0365	0.4415	-30.7756	-6.9294	1.221
58	0.5174	-0.0924	-0.3924	1.3461	0.6116	0.5187	-0.1769	-0.1064	-0.0783	0.1741	-0.0834	0.0812	0.1376	0.2035	-0.207	0.1041	-0.0067	-0.0129	0.2449	0.0645	0.2305	-58.1636	4.9895	10.0175
59	0.7704	-0.5523	0.7577	4.1808	-2.4628	2.4671	0.1563	-0.108	-0.0146	0.3257	-0.4361	-0.422	-0.2356	0.3925	0.1982	0.3699	-0.0991	-0.0691	0.3265	0.0585	0.2526	-54.8751	-12.5768	36.0073
60	0.6026	-0.5486	0.6197	0.6457	-0.8265	1.52	0.0845	-0.0342	0.0546	0.3864	-0.3976	-0.2762	0.0292	0.3471	0.1913	0.2984	-0.0769	-0.0372	0.3433	0.1246	0.372	-53.3484	-2.2992	23.7462
61	0.2052	-0.4	0.1568	0.8998	-0.2052	0.8698	0.1488	-0.247	-0.1038	0.2211	-0.2775	-0.4998	-0.0999	0.4497	0.098	0.338	-0.107	-0.1142	0.4599	0.1986	0.4508	-50.7801	-7.1623	26.5276
62	0.292	0.088	0.2602	0.2933	0.1563	0.7443	0.2226	-0.293	-0.1112	0.4247	-0.1296	-0.2279	0.0804	0.056	0.8888	0.5675	-0.3641	-0.2042	0.6076	0.1569	0.4751	-50.5699	1.4042	32.2798

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'H' and (resid 1 through 87 )
2	X-RAY DIFFRACTION	2	chain 'H' and (resid 88 through 107 )
3	X-RAY DIFFRACTION	3	chain 'H' and (resid 108 through 138 )
4	X-RAY DIFFRACTION	4	chain 'H' and (resid 139 through 218 )
5	X-RAY DIFFRACTION	5	chain 'L' and (resid 2 through 18 )
6	X-RAY DIFFRACTION	6	chain 'L' and (resid 19 through 29 )
7	X-RAY DIFFRACTION	7	chain 'L' and (resid 30 through 48 )
8	X-RAY DIFFRACTION	8	chain 'L' and (resid 49 through 61 )
9	X-RAY DIFFRACTION	9	chain 'L' and (resid 62 through 101 )
10	X-RAY DIFFRACTION	10	chain 'L' and (resid 102 through 113 )
11	X-RAY DIFFRACTION	11	chain 'L' and (resid 114 through 129 )
12	X-RAY DIFFRACTION	12	chain 'L' and (resid 130 through 150 )
13	X-RAY DIFFRACTION	13	chain 'L' and (resid 151 through 171 )
14	X-RAY DIFFRACTION	14	chain 'L' and (resid 172 through 210 )
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 1 through 17 )
16	X-RAY DIFFRACTION	16	chain 'A' and (resid 18 through 59 )
17	X-RAY DIFFRACTION	17	chain 'A' and (resid 60 through 75 )
18	X-RAY DIFFRACTION	18	chain 'A' and (resid 76 through 87 )
19	X-RAY DIFFRACTION	19	chain 'A' and (resid 88 through 103 )
20	X-RAY DIFFRACTION	20	chain 'A' and (resid 104 through 119 )
21	X-RAY DIFFRACTION	21	chain 'A' and (resid 120 through 134 )
22	X-RAY DIFFRACTION	22	chain 'A' and (resid 135 through 203 )
23	X-RAY DIFFRACTION	23	chain 'A' and (resid 204 through 214 )
24	X-RAY DIFFRACTION	24	chain 'B' and (resid 2 through 29 )
25	X-RAY DIFFRACTION	25	chain 'B' and (resid 30 through 101 )
26	X-RAY DIFFRACTION	26	chain 'B' and (resid 102 through 150 )
27	X-RAY DIFFRACTION	27	chain 'B' and (resid 151 through 210 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 1 through 17 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 18 through 39 )
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 40 through 59 )
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 60 through 75 )
32	X-RAY DIFFRACTION	32	chain 'C' and (resid 76 through 87 )
33	X-RAY DIFFRACTION	33	chain 'C' and (resid 88 through 103 )
34	X-RAY DIFFRACTION	34	chain 'C' and (resid 104 through 119 )
35	X-RAY DIFFRACTION	35	chain 'C' and (resid 120 through 134 )
36	X-RAY DIFFRACTION	36	chain 'C' and (resid 135 through 190 )
37	X-RAY DIFFRACTION	37	chain 'C' and (resid 191 through 214 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 2 through 18 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 19 through 29 )
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 30 through 48 )
41	X-RAY DIFFRACTION	41	chain 'D' and (resid 49 through 61 )
42	X-RAY DIFFRACTION	42	chain 'D' and (resid 62 through 89 )
43	X-RAY DIFFRACTION	43	chain 'D' and (resid 90 through 101 )
44	X-RAY DIFFRACTION	44	chain 'D' and (resid 102 through 113 )
45	X-RAY DIFFRACTION	45	chain 'D' and (resid 114 through 150 )
46	X-RAY DIFFRACTION	46	chain 'D' and (resid 151 through 171 )
47	X-RAY DIFFRACTION	47	chain 'D' and (resid 172 through 210 )
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 1 through 87 )
49	X-RAY DIFFRACTION	49	chain 'E' and (resid 88 through 103 )
50	X-RAY DIFFRACTION	50	chain 'E' and (resid 104 through 134 )
51	X-RAY DIFFRACTION	51	chain 'E' and (resid 135 through 203 )
52	X-RAY DIFFRACTION	52	chain 'E' and (resid 204 through 214 )
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 2 through 29 )
54	X-RAY DIFFRACTION	54	chain 'F' and (resid 30 through 48 )
55	X-RAY DIFFRACTION	55	chain 'F' and (resid 49 through 75 )
56	X-RAY DIFFRACTION	56	chain 'F' and (resid 76 through 89 )
57	X-RAY DIFFRACTION	57	chain 'F' and (resid 90 through 101 )
58	X-RAY DIFFRACTION	58	chain 'F' and (resid 102 through 113 )
59	X-RAY DIFFRACTION	59	chain 'F' and (resid 114 through 129 )
60	X-RAY DIFFRACTION	60	chain 'F' and (resid 130 through 150 )
61	X-RAY DIFFRACTION	61	chain 'F' and (resid 151 through 187 )
62	X-RAY DIFFRACTION	62	chain 'F' and (resid 188 through 210 )

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