PDB-5jof: Crystal structure of VRC03 gHVgLV antigen-binding fragment.

ID or keywords:

Entry

Database: PDB / ID: 5jof

Title

Crystal structure of VRC03 gHVgLV antigen-binding fragment.

Components

VRC03 gHV heavy chain
VRC03 gLV light chain

Keywords

IMMUNE SYSTEM / HIV-1 / CD4 binding site / neutralizing / antibody development

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: 3.208 Å

Authors

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

Citation

Journal: Structure / Year: 2016
Title: Somatic Hypermutation-Induced Changes in the Structure and Dynamics of HIV-1 Broadly Neutralizing Antibodies.
Authors: Davenport, T.M. / Gorman, J. / Joyce, M.G. / Zhou, T. / Soto, C. / Guttman, M. / Moquin, S. / Yang, Y. / Zhang, B. / Doria-Rose, N.A. / Hu, S.L. / Mascola, J.R. / Kwong, P.D. / Lee, K.K.

History

Deposition	May 2, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 27, 2016	Provider: repository / Type: Initial release
Revision 1.1	Aug 17, 2016	Group: Database references
Revision 1.2	Oct 18, 2017	Group: Database references / Derived calculations / Category: citation / pdbx_struct_oper_list Item: _citation.journal_id_CSD / _citation.journal_id_ISSN ..._citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3	Sep 27, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5jof.cif.gz	668.6 KB	Display	PDBx/mmCIF format
PDB format	pdb5jof.ent.gz	562.1 KB	Display	PDB format
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Validation report

Summary document	5jof_validation.pdf.gz	485.2 KB	Display	wwPDB validaton report
Full document	5jof_full_validation.pdf.gz	498.4 KB	Display
Data in XML	5jof_validation.xml.gz	57.1 KB	Display
Data in CIF	5jof_validation.cif.gz	77.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jo/5jof ftp://data.pdbj.org/pub/pdb/validation_reports/jo/5jof	HTTPS FTP

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Related structure data

Related structure data	5jxaC 3se8S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1dba-d 6btj-2 3dgg-2 1cgs-d 6bhz-2 2y6s-2 7lk9-2 4qth-2 3nab-d 3qpq-4 1b2w-d 3qcu-1 5it2-d 6dg2-2 3kym-5 4d9l-2 3eo9-d 6fab-d 5cp7-2 3oau-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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

Related structure data

5jxaC

3se8S

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: VRC03 gHV heavy chain

L: VRC03 gLV light chain

A: VRC03 gHV heavy chain

B: VRC03 gLV light chain

C: VRC03 gHV heavy chain

D: VRC03 gLV light chain

E: VRC03 gHV heavy chain

F: VRC03 gLV light chain

hetero molecules

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

1

A: VRC03 gHV heavy chain

B: VRC03 gLV light chain

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

2

L: VRC03 gLV light chain

C: VRC03 gHV heavy chain

D: VRC03 gLV light chain

defined by author&software
70.2 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: VRC03 gHV heavy chain

F: VRC03 gLV light chain

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

4

H: VRC03 gHV heavy chain

hetero molecules

defined by author&software
24.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	90.922, 132.901, 188.575
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Antibody	VRC03 gHV heavy chain Mass: 24096.070 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	VRC03 gLV light chain Mass: 23071.506 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: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 66 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.02 Å³/Da / Density % sol: 59.26 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 9 Details: 0.1 M Tris pH 9, 17% PEG 8K, 0.33 M ammonium sulfate PH range: 8-9

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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: Jul 6, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 3.2→50 Å / Num. obs: 36732 / % possible obs: 96.1 % / Redundancy: 2.7 % / Net I/σ(I): 5.59

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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: 3SE8

3se8

Resolution: 3.208→45.461 Å / SU ML: 0.39 / Cross valid method: FREE R-VALUE / σ(F): 0.44 / Phase error: 22.97 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2415	1812	5 %
R_work	0.1953	-	-
obs	0.1976	36262	95 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3.208→45.461 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13167	0	5	66	13238

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	13512
X-RAY DIFFRACTION	f_angle_d	0.53	18386
X-RAY DIFFRACTION	f_dihedral_angle_d	11.048	8042
X-RAY DIFFRACTION	f_chiral_restr	0.042	2024
X-RAY DIFFRACTION	f_plane_restr	0.004	2359

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 (%)
3.208-3.2947	0.3029	147	0.2755	2536	X-RAY DIFFRACTION	93
3.2947-3.3917	0.3164	143	0.2609	2624	X-RAY DIFFRACTION	95
3.3917-3.5011	0.2785	118	0.2506	2684	X-RAY DIFFRACTION	96
3.5011-3.6262	0.2861	125	0.2285	2646	X-RAY DIFFRACTION	97
3.6262-3.7713	0.2509	142	0.2241	2689	X-RAY DIFFRACTION	98
3.7713-3.9428	0.3031	149	0.22	2664	X-RAY DIFFRACTION	97
3.9428-4.1506	0.2219	140	0.1975	2689	X-RAY DIFFRACTION	97
4.1506-4.4104	0.2334	138	0.1682	2646	X-RAY DIFFRACTION	96
4.4104-4.7506	0.2218	147	0.1572	2669	X-RAY DIFFRACTION	96
4.7506-5.2281	0.2151	136	0.1562	2627	X-RAY DIFFRACTION	94
5.2281-5.9831	0.2199	135	0.1783	2664	X-RAY DIFFRACTION	94
5.9831-7.5326	0.2548	149	0.1929	2648	X-RAY DIFFRACTION	93
7.5326-45.4655	0.1805	143	0.1672	2664	X-RAY DIFFRACTION	90

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	0.7882	-0.5341	-0.5368	0.5521	0.3319	1.2892	0.0489	-0.1754	0.454	0.2677	-0.0672	-0.0029	-0.108	-0.0689	0.0036	0.3596	0.0182	-0.0514	0.2122	-0.0172	0.3423	17.4989	51.725	-6.3464
2	0.7183	0.2194	-0.4914	0.6348	0.6237	1.377	-0.1732	-0.0705	0.1018	0.3015	-0.1376	-0.1451	-0.0374	0.1483	-0.2615	0.3151	0.0063	-0.0663	0.2197	0.0544	0.2889	14.9818	49.8458	-12.4935
3	2.1922	1.5983	0.6219	3.3009	1.6464	2.2526	-0.0773	-0.4395	0.3337	0.0506	-0.0056	0.2842	-0.0816	-0.0699	0.1695	0.3658	0.0792	0.0955	0.357	-0.0568	0.3446	-17.6471	37.3182	-8.3275
4	0.8326	0.4074	-0.0929	0.2093	-0.1021	0.1625	0.268	0.3887	0.4927	0.0817	-0.1747	0.2808	0.1612	0.1839	0.0225	0.4438	0.0868	0.0037	0.4038	0.0199	0.3931	9.7767	49.3566	-33.8662
5	0.8652	-0.3171	0.919	1.8635	0.1004	1.6466	-0.0607	0.1924	-0.1299	0.29	0.2003	-0.4087	0.2071	0.0644	0.5554	0.2751	0.0597	-0.0587	0.2075	0.0023	0.1874	16.9634	43.1093	-28.6937
6	0.2545	0.0175	0.0134	0.1234	-0.1065	0.462	0.0254	-0.3217	-0.1273	0.2131	-0.1885	-0.2805	-0.1196	0.1544	-0.1346	0.2577	0.0817	-0.0099	0.3801	0.0058	0.2611	10.6664	44.4887	-27.5028
7	0.3759	-0.2475	-0.0669	1.6161	0.6062	1.3278	-0.3156	-0.2698	0.0443	0.282	0.1547	0.4195	0.0172	-0.3853	0.6303	0.2877	0.0762	0.0257	0.4918	-0.0802	0.3516	-19.0574	41.0592	-20.1127
8	5.1492	-3.421	-6.2297	4.6308	3.4114	8.2317	0.5476	-0.2821	0.8702	-0.6669	-0.3673	0.2071	-0.9921	0.2797	-0.1926	0.3475	-0.0007	-0.0732	0.4931	-0.0449	0.4931	-19.2379	45.7767	-23.4949
9	0.7996	0.811	0.0383	1.4393	-0.9212	1.5863	-0.2655	-0.5479	0.4513	-0.2585	0.6281	0.4521	0.1672	-0.567	-0.1087	0.5847	0.1249	-0.1686	0.3577	0.0452	0.7672	-22.0483	53.9991	-19.8031
10	8.6791	0.846	-2.8351	4.8765	2.7671	3.2302	0.0774	-0.74	-1.6129	0.6389	0.4783	-0.3613	0.5566	-0.1228	0.4384	0.4746	0.1342	-0.0517	0.3581	0.0043	0.3022	-7.9557	35.1108	-25.2206
11	3.0561	1.3693	-2.5755	4.9293	1.4846	6.6715	0.3057	-0.3143	-0.2465	0.7623	-0.3865	1.2874	-0.5252	-0.2334	0.049	0.4766	0.0593	0.0139	0.2826	0.0238	0.5197	-25.4843	51.4681	-12.3997
12	8.6512	-3.4984	-5.3372	4.8615	3.6735	7.9931	0.6791	0.6673	0.3149	-0.397	-0.605	0.8833	-0.923	-1.5757	-0.0324	0.5109	0.1128	-0.0406	0.5557	-0.0185	0.8132	-31.0848	51.505	-19.5718
13	6.4505	-3.1116	-3.9784	3.3815	3.1616	6.3311	0.2371	1.5129	0.0703	-0.0006	-0.6822	0.7716	-0.1021	-1.8636	0.3088	0.4294	-0.0273	-0.0261	0.7466	-0.0578	0.6772	-29.2142	44.5207	-25.9
14	1.4221	0.0066	-0.0456	0.4965	-0.5465	0.5235	-0.1115	-1.1099	0.1687	0.3348	-0.3819	0.2896	-0.644	-0.3565	-0.3728	0.4654	-0.077	0.0309	0.4697	-0.0422	0.3599	-21.3511	111.2394	-33.755
15	1.7808	-0.4695	0.371	0.2755	-0.5177	0.9367	-0.3963	-0.1666	0.1485	0.0902	0.212	0.2449	-0.0904	-0.1587	-0.1489	0.3976	-0.0616	0.0258	0.2865	-0.017	0.3219	-19.1053	108.4767	-43.6149
16	0.2433	-0.2607	0.0414	0.2732	-0.0399	0.1113	-0.436	-0.1119	-0.3767	-0.7236	0.2415	-0.0783	0.031	-0.207	-0.0002	0.4998	-0.1178	0.1182	0.427	0.0143	0.3883	-20.6137	101.6617	-37.7866
17	0.3022	-0.1594	0.3749	0.1127	-0.2204	0.4413	-0.0014	-0.2022	0.3929	0.2226	0.031	0.1555	-0.223	0.147	-0.0055	0.4614	-0.0581	-0.0184	0.4703	0.0255	0.3848	-9.2059	108.9603	-39.3559
18	2.2428	0.0095	2.0488	1.7152	-0.9078	4.3195	-0.256	-0.3574	-0.0169	0.8074	0.7181	0.0939	-0.8061	-0.4273	-0.3464	1.0447	-0.0157	0.235	0.6462	-0.0553	0.6093	-21.15	91.4663	-9.4019
19	3.207	0.2182	0.2825	2.2575	0.5742	0.3064	-0.165	-0.7877	0.1921	0.5649	0.2649	0.1346	0.2301	-0.4612	-0.084	1.1274	-0.0149	0.255	0.7241	-0.0741	0.4792	-21.7007	91.5566	-6.708
20	0.6324	-0.5638	-0.1511	0.4934	0.1772	0.151	0.144	-0.0801	0.1492	0.0353	-0.2944	0.189	0.351	0.7223	0.0002	0.5196	0.0386	0.0826	0.6855	0.1126	0.3857	3.4548	91.2316	-34.8252
21	0.4841	-0.1679	0.0638	0.0476	-0.0219	0.0057	-0.071	0.4533	-0.247	-0.2137	-0.3741	-0.4717	0.7299	1.0532	-0.0837	0.5308	0.0928	0.0944	0.4228	0.1583	0.435	3.056	93.1112	-45.7379
22	0.836	-0.1475	0.2782	1.0717	-0.4994	0.3082	-0.3111	-0.159	0.738	0.563	0.3471	0.1093	0.3997	-0.0473	0.0307	0.4621	-0.0621	0.0177	0.4352	0.1515	0.2401	-1.6093	103.6793	-36.5347
23	0.7311	-0.4594	-0.1046	0.5021	-0.2987	0.4603	0.1128	0.2031	-0.066	0.3657	-0.1509	-0.3414	0.0987	0.4459	-0.2322	0.4538	0.0382	-0.1279	0.551	0.1243	0.2945	3.6467	100.3509	-36.6344
24	4.809	-2.3544	2.2557	5.0178	2.4361	4.3638	-0.5592	-0.5153	-0.2455	0.8488	0.1142	-0.4725	-0.1342	-0.0723	-0.3277	0.8241	0.0575	-0.0244	0.4765	0.0509	0.4401	2.8551	86.3655	-18.7517
25	5.3972	2.1835	-0.4024	5.065	-2.7959	2.2496	-0.3345	-0.3881	-0.2642	-0.1422	0.1462	0.7787	0.1093	0.0592	0.085	1.0154	0.1298	0.1644	0.561	-0.0048	0.6852	-16.7704	78.8215	-11.7865
26	5.3987	3.7072	-1.6874	3.626	-2.4173	1.8743	-0.3568	-0.3509	0.0389	0.4147	0.1498	0.2454	0.1247	-0.1598	0.127	1.0446	0.0757	0.0827	0.4009	0.0186	0.5987	-17.049	77.3264	-14.9826
27	8.8209	5.6519	-2.1939	3.6404	-1.5366	0.8031	0.5881	-0.4376	-1.2084	0.1377	-0.6562	-0.5793	-0.0434	0.1458	0.1433	1.1767	0.1381	0.1814	0.6711	0.2813	0.8273	-11.1375	70.831	-9.0526
28	0.4205	0.3298	-0.0282	0.234	-0.0187	0.1279	0.1766	-0.0284	0.0126	-0.4189	-0.0947	-0.5742	-0.5484	-0.0302	-0.0035	0.2916	0.0361	0.0518	0.6026	0.011	0.336	-15.3752	73.6125	-69.8075
29	0.5902	-0.2741	-0.3667	0.2083	-0.036	0.6664	-0.1088	0.0653	0.1862	-0.1357	0.0912	0.4861	-0.0627	0.2735	-0.0083	0.1927	-0.0459	-0.0227	0.2648	0.0541	0.4325	-8.1448	79.1742	-63.4559
30	0.7951	0.5478	-0.3585	0.3439	-0.0606	0.8303	-0.0717	0.1179	-0.2251	-0.3345	0.0954	-0.1539	-0.1628	-0.0258	0.0001	0.4071	0.0093	0.0476	0.4229	0.0919	0.5354	-3.1661	74.1363	-67.3397
31	0.3698	0.0331	0.6803	0.0036	0.0152	1.1863	0.088	-0.0964	-0.324	0.2326	-0.0062	-0.5706	0.1964	-0.2853	-0.016	0.3904	-0.0444	0.0648	0.2085	0.0312	0.526	-10.1538	65.3163	-69.2231
32	0.1421	-0.0347	-0.0312	0.0757	-0.0338	0.0382	0.0203	0.3874	0.2726	0.4653	0.2956	-0.5666	-0.2569	0.3737	0.0937	0.4592	0.1223	-0.2253	0.704	-0.0376	0.5758	-1.7098	81.0204	-49.4831
33	1.4821	0.64	-0.5629	1.2656	-0.6731	1.4654	-0.0517	-0.5895	-0.3148	-0.3235	0.104	0.3586	0.1423	-1.4576	-0.1399	0.1832	-0.0739	-0.0024	0.8778	0.1976	0.625	-28.8322	62.3876	-66.5116
34	5.3195	1.8256	-2.3958	5.9484	2.0873	3.1318	0.3357	0.3867	-0.6002	-0.8006	0.1853	0.7332	-0.3315	-0.9974	-0.1981	0.4154	-0.063	-0.0936	0.8207	0.2115	0.5792	-36.6444	56.4893	-62.3458
35	3.3608	-0.3943	1.8409	3.0672	0.3372	1.8958	0.1185	-0.6782	-0.3736	0.0979	-0.6858	-0.093	-0.4871	-0.3885	0.6255	0.6601	0.2312	-0.0587	1.7534	0.3069	0.9804	-46.9477	60.6397	-66.0553
36	3.2963	-2.6155	-2.4017	3.3028	3.5027	6.4921	0.2759	1.087	-0.7724	0.1673	-1.0384	-0.7507	0.8312	-0.2879	0.8785	0.6845	0.0286	-0.1706	0.9595	0.3355	0.9262	-42.3881	60.1054	-73.0962
37	0.7948	0.5538	-0.6825	0.9315	-0.38	0.7278	0.125	-0.6179	-0.2921	0.579	-0.2673	-0.5517	0.3908	-0.2271	0.2484	0.5523	-0.2895	-0.0297	1.1702	0.3935	0.5783	-11.5185	59.1168	-41.7324
38	1.2587	0.6433	-0.194	0.7112	-0.095	0.2317	0.6703	-1.3605	-0.4015	0.4112	-0.5743	-0.2705	0.1697	-0.1959	0.4144	0.3932	-0.2457	-0.134	1.1296	0.2183	0.3919	-8.2245	69.8719	-43.2949
39	1.0567	0.0042	0.4491	1.398	-0.2874	0.2402	0.2966	-0.5422	0.4707	0.2131	-0.6368	-0.0278	0.3927	-0.3078	-1.3076	0.3749	-0.2484	-0.0554	0.9707	0.1705	0.5639	-12.6277	65.9608	-46.317
40	4.1187	2.0173	-0.3537	2.7113	0.4245	3.407	0.0812	-0.134	-0.7882	-0.6455	-0.0459	-0.2799	0.5651	-0.0292	-0.041	0.8142	-0.1627	-0.0518	0.7501	0.2458	0.9129	-32.8413	47.7251	-56.5023
41	2.6501	-0.0951	2.6076	1.6993	3.3667	9.0749	0.3773	0.1088	-0.5379	-0.0542	-0.1851	0.4681	1.9418	0.7934	-0.2379	1.1379	-0.2674	-0.1295	0.8786	0.1265	1.1437	-36.4737	37.9837	-61.7912
42	1.3091	-0.6781	0.8321	0.9218	-0.452	0.6022	0.5456	0.093	-0.3548	-0.1408	-0.2242	-0.6414	0.0808	0.5566	0.247	0.2555	-0.1009	0.0935	0.469	0.0145	0.376	-50.0547	81.3972	-62.6435
43	0.7258	0.0302	0.495	0.2079	-0.093	0.3574	0.043	-0.4347	0.0961	-0.1807	-0.4749	-0.2999	-0.8289	0.518	-0.0654	0.4285	-0.0459	0.0672	0.4219	0.0154	0.3425	-56.032	90.591	-64.5567
44	1.12	-0.5144	-0.0036	0.3513	0.2171	0.7233	0.1147	0.1312	0.0828	-0.0012	-0.2918	-0.345	-0.3282	0.4609	-0.0351	0.386	-0.109	0.0369	0.4412	0.0421	0.4489	-49.4885	87.8427	-61.5266
45	0.3343	0.142	-0.3083	0.8492	-0.2859	1.037	0.1492	-0.0153	-0.1271	0.1577	0.0003	-0.3514	-0.2146	0.1948	0.2569	0.1618	-0.048	0.007	0.2159	0.0215	0.5063	-55.2546	80.4536	-53.7605
46	4.4804	4.1739	-0.8963	6.0845	-2.1121	1.729	1.2849	-0.2759	0.6525	2.0314	-0.5621	0.437	-1.189	-0.1823	-0.5751	0.8381	-0.0469	-0.1008	0.3355	0.0188	0.5405	-58.5294	71.2519	-22.1394
47	4.0598	3.8056	-2.3314	4.696	-3.1072	3.1544	-0.156	0.0331	-0.1309	-0.0694	-0.0448	-0.3921	-0.1759	0.2299	0.2945	0.3956	-0.0577	-0.0752	0.5389	0.1975	0.4789	-49.6745	70.7908	-35.3351
48	1.5486	-0.1927	-0.3913	0.1593	0.6353	2.6751	-0.2245	-0.0298	-0.1057	0.3816	-0.0052	-0.8895	-0.255	0.1981	0.1847	0.5561	-0.0616	-0.1754	0.3535	0.1223	0.5045	-56.8092	70.2555	-28.9513
49	2.19	-0.4238	0.3378	3.4799	-1.2541	3.801	0.3024	-0.0515	0.1518	0.0273	-0.4222	-0.0877	0.2056	1.3649	0.2795	0.5095	-0.0193	-0.2713	0.6869	0.1823	0.6591	-46.256	69.0682	-28.3259
50	0.7732	-0.5366	-0.4233	0.9069	0.6806	0.7934	0.2494	-0.6362	-0.277	-0.3205	-0.1765	0.1398	-0.3939	-0.2412	0.294	-0.1634	-0.0439	-0.0831	0.5824	0.146	0.5382	-78.2062	82.8107	-56.8132
51	0.4003	0.3763	-0.5019	0.4127	-0.1859	4.1472	-0.0555	0.0527	-0.4788	0.1349	0.0217	0.1285	-0.3157	0.5032	0.1219	0.2058	0.0322	-0.0033	0.273	0.0496	0.3776	-70.0152	75.1194	-63.5909
52	0.1557	0.1001	-0.0887	0.0751	-0.0632	0.0326	0.0006	0.0732	-0.0447	-0.5067	0.3071	0.8163	0.0893	0.2716	0.0001	0.3289	-0.0107	-0.0279	0.5549	0.156	0.4178	-80.0666	79.462	-63.4425
53	0.3256	0.3165	-0.1034	0.2262	-0.0584	0.5489	0.2931	-0.1534	-0.3197	-0.0171	-0.2181	0.0502	0.0992	0.2487	-0	0.3296	0.0074	0.0136	0.3628	0.0865	0.3987	-71.7839	77.967	-57.3584
54	0.5515	0.0276	1.2044	2.8255	0.3695	3.5514	-0.0095	-0.0571	0.1383	0.857	-0.065	-0.2197	-0.433	0.3638	0.4631	0.4722	-0.0941	-0.0286	0.4265	0.1989	0.4698	-68.3351	73.0325	-29.3031
55	6.1863	1.6353	0.4979	8.859	0.1827	8.9821	0.1686	-0.1044	1.2515	0.5741	0.1834	-0.1257	-0.5624	0.7977	-0.4412	0.8061	-0.0551	0.0498	0.5557	-0.0668	0.6619	-56.0607	79.7749	-21.3806
56	2.3467	2.0801	0.2115	3.8394	-1.3166	1.8425	0.6148	-0.0593	0.7694	0.3643	-0.4292	0.3006	-1.15	-0.4329	-0.0883	0.9034	0.3377	0.172	0.297	0.1016	0.6996	-71.9562	79.8161	-28.6686
57	2.022	-0.5895	0.4902	6.6663	5.0596	6.9606	0.2342	-0.3525	0.7715	2.0541	0.5488	-0.1403	-0.0094	-1.2369	-0.5323	1.2382	0.1921	0.1749	0.4596	0.0529	0.7134	-65.1374	87.7355	-24.1096
58	5.8165	1.6166	4.587	3.5645	4.0965	8.3687	0.2926	-0.0244	0.8343	0.9203	0.0009	0.0791	-0.5154	-0.1932	0.0351	0.616	-0.1052	0.1312	0.3467	0.0707	0.4204	-63.4279	77.1367	-29.4936
59	3.8431	0.081	2.2196	0.4589	0.0627	2.4583	0.0928	-1.4805	1.1089	0.8088	0.1184	-0.4835	-0.9369	-0.2608	0.1254	1.2513	-0.1149	0.0401	0.8382	-0.3392	0.9058	-66.1942	84.1877	-16.3224
60	6.9818	3.4679	1.5832	4.3319	2.5769	5.5846	0.4331	-1.5864	0.5247	0.8392	-0.4368	0.3921	-1.1717	-1.0232	0.073	1.0722	0.0431	0.1899	0.7111	0.0192	0.5134	-70.6079	78.1302	-16.5249

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'H' and (resid 1 through 82 )
2	X-RAY DIFFRACTION	2	chain 'H' and (resid 82A through 111 )
3	X-RAY DIFFRACTION	3	chain 'H' and (resid 112 through 217 )
4	X-RAY DIFFRACTION	4	chain 'L' and (resid 1 through 29 )
5	X-RAY DIFFRACTION	5	chain 'L' and (resid 30 through 75 )
6	X-RAY DIFFRACTION	6	chain 'L' and (resid 76 through 102 )
7	X-RAY DIFFRACTION	7	chain 'L' and (resid 103 through 128 )
8	X-RAY DIFFRACTION	8	chain 'L' and (resid 129 through 150 )
9	X-RAY DIFFRACTION	9	chain 'L' and (resid 151 through 163 )
10	X-RAY DIFFRACTION	10	chain 'L' and (resid 164 through 174 )
11	X-RAY DIFFRACTION	11	chain 'L' and (resid 175 through 186 )
12	X-RAY DIFFRACTION	12	chain 'L' and (resid 187 through 197 )
13	X-RAY DIFFRACTION	13	chain 'L' and (resid 198 through 214 )
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 1 through 28 )
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 29 through 82 )
16	X-RAY DIFFRACTION	16	chain 'A' and (resid 82A through 95 )
17	X-RAY DIFFRACTION	17	chain 'A' and (resid 96 through 111 )
18	X-RAY DIFFRACTION	18	chain 'A' and (resid 112 through 165 )
19	X-RAY DIFFRACTION	19	chain 'A' and (resid 166 through 214 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 1 through 18 )
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 19 through 29 )
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 30 through 49 )
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 50 through 102 )
24	X-RAY DIFFRACTION	24	chain 'B' and (resid 103 through 113 )
25	X-RAY DIFFRACTION	25	chain 'B' and (resid 114 through 150 )
26	X-RAY DIFFRACTION	26	chain 'B' and (resid 151 through 197 )
27	X-RAY DIFFRACTION	27	chain 'B' and (resid 198 through 213 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 1 through 17 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 18 through 40 )
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 41 through 82 )
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 82A through 93 )
32	X-RAY DIFFRACTION	32	chain 'C' and (resid 94 through 100C)
33	X-RAY DIFFRACTION	33	chain 'C' and (resid 100D through 157 )
34	X-RAY DIFFRACTION	34	chain 'C' and (resid 158 through 188 )
35	X-RAY DIFFRACTION	35	chain 'C' and (resid 189 through 200 )
36	X-RAY DIFFRACTION	36	chain 'C' and (resid 201 through 214 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 1 through 24 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 25 through 75 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 76 through 102 )
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 103 through 174 )
41	X-RAY DIFFRACTION	41	chain 'D' and (resid 175 through 213 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 1 through 40 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 41 through 63 )
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 64 through 95 )
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 96 through 124 )
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 125 through 145 )
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 146 through 157 )
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 158 through 193 )
49	X-RAY DIFFRACTION	49	chain 'E' and (resid 194 through 214 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 1 through 29 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 30 through 61 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 62 through 75 )
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 76 through 102 )
54	X-RAY DIFFRACTION	54	chain 'F' and (resid 103 through 123 )
55	X-RAY DIFFRACTION	55	chain 'F' and (resid 124 through 137 )
56	X-RAY DIFFRACTION	56	chain 'F' and (resid 138 through 150 )
57	X-RAY DIFFRACTION	57	chain 'F' and (resid 151 through 163 )
58	X-RAY DIFFRACTION	58	chain 'F' and (resid 164 through 186 )
59	X-RAY DIFFRACTION	59	chain 'F' and (resid 187 through 198 )
60	X-RAY DIFFRACTION	60	chain 'F' and (resid 199 through 213 )

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