PDB-4nrx: Crystal Structure of HIV-1 Neutralizing Antibody m66 in complex w...

ID or keywords:

Entry

Database: PDB / ID: 4nrx

Title

Crystal Structure of HIV-1 Neutralizing Antibody m66 in complex with gp41 MPER peptide

Components

Envelope glycoprotein gp41
m66 Heavy Chain
m66 Light Chain

Keywords

IMMUNE SYSTEM / Immunoglobulin / Neutralizing Antibody / HIV-1 gp41 / Membrane Proximal External Region / MPER

Function / homology

Function and homology information

viral envelope / symbiont entry into host cell / virion attachment to host cell / host cell plasma membrane / virion membrane / structural molecule activity / membrane
Similarity search - Function

Biological species

Homo sapiens (human)

Human immunodeficiency virus 1

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.21 Å

Authors

Ofek, G. / Yang, Y. / Kwong, P.D.

Citation

Journal: J.Virol. / Year: 2014
Title: Structural Basis for HIV-1 Neutralization by 2F5-Like Antibodies m66 and m66.6.
Authors: Ofek, G. / Zirkle, B. / Yang, Y. / Zhu, Z. / McKee, K. / Zhang, B. / Chuang, G.Y. / Georgiev, I.S. / O'Dell, S. / Doria-Rose, N. / Mascola, J.R. / Dimitrov, D.S. / Kwong, P.D.

History

Deposition	Nov 27, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 5, 2014	Provider: repository / Type: Initial release
Revision 1.1	Mar 5, 2014	Group: Database references
Revision 1.2	Nov 22, 2017	Group: Refinement description / Category: software Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.3	Sep 20, 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 / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details
Revision 1.4	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	4nrx.cif.gz	519.3 KB	Display	PDBx/mmCIF format
PDB format	pdb4nrx.ent.gz	429.6 KB	Display	PDB format
PDBx/mmJSON format	4nrx.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4nrx_validation.pdf.gz	471.6 KB	Display	wwPDB validaton report
Full document	4nrx_full_validation.pdf.gz	481 KB	Display
Data in XML	4nrx_validation.xml.gz	51.5 KB	Display
Data in CIF	4nrx_validation.cif.gz	74.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/nr/4nrx ftp://data.pdbj.org/pub/pdb/validation_reports/nr/4nrx	HTTPS FTP

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Related structure data

Related structure data	4nrySC 4nrzC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2osl-2 3okk-d 3idg-d 3bky-d 1clz-d 3ijs-1 3okl-d 4m6o-d 6o3l-1 4hs8-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

4nrySC

4nrzC

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	#170 - Feb 2014 Broadly Neutralizing Antibodies similarity (3) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #169 - Jan 2014 HIV Envelope Glycoprotein similarity (2) #62 - Feb 2005 Major Histocompatibility Complex similarity (2)

Deposited unit

P: Envelope glycoprotein gp41

C: Envelope glycoprotein gp41

H: m66 Heavy Chain

A: m66 Heavy Chain

D: m66 Heavy Chain

L: m66 Light Chain

B: m66 Light Chain

E: m66 Light Chain

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

1

P: Envelope glycoprotein gp41

H: m66 Heavy Chain

L: m66 Light Chain

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

2

C: Envelope glycoprotein gp41

A: m66 Heavy Chain

B: m66 Light Chain

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

3

D: m66 Heavy Chain

E: m66 Light Chain

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

Unit cell

Length a, b, c (Å)	197.262, 93.505, 89.830
Angle α, β, γ (deg.)	90.00, 111.80, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein/peptide	Envelope glycoprotein gp41 Mass: 2345.587 Da / Num. of mol.: 2 / Mutation: E94K / Source method: obtained synthetically / Details: HIV-1 gp41 peptide / Source: (synth.) Human immunodeficiency virus 1 / References: UniProt: Q9QQN5
#2: Antibody	m66 Heavy Chain Mass: 25183.219 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Plasmid: pVRC8400 / Cell line (production host): HEK 293F / Production host: homo sapiens (human)
#3: Antibody	m66 Light Chain Mass: 23119.521 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Plasmid: pVRC8400 / Cell line (production host): HEK 293F / Production host: homo sapiens (human)
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 530 / 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: 2.57 Å³/Da / Density % sol: 52.16 %
Crystal grow	Temperature: 293 K / pH: 7.5 Details: 25% isopropanol, 15-20% polyethylene glycol 3350, 0.2 M ammonium citrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1
Detector	Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE
Radiation	Monochromator: SI220 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.21→50 Å / Num. obs: 76772 / % possible obs: 97.4 % / Redundancy: 3.5 % / R_merge(I) obs: 0.166 / Net I/σ(I): 9
Reflection shell	Resolution: 2.21→2.29 Å / Redundancy: 2.8 % / R_merge(I) obs: 0.504 / % possible all: 92

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
PHENIX	1.8.2_1309	refinement
PDB_EXTRACT	3.11	data extraction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4NRY

4nry

Resolution: 2.21→35.02 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 0.22 / σ(F): 1.33 / Phase error: 23.64 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.215	3474	5 %
R_work	0.188	-	-
obs	0.189	76772	94.2 %

Solvent computation

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

Displacement parameters

B_iso mean: 45.92 Å²

Refinement step

Cycle: LAST / Resolution: 2.21→35.02 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10242	0	0	530	10772

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	10506
X-RAY DIFFRACTION	f_angle_d	1.188	14278
X-RAY DIFFRACTION	f_dihedral_angle_d	13.96	3744
X-RAY DIFFRACTION	f_chiral_restr	0.071	1602
X-RAY DIFFRACTION	f_plane_restr	0.006	1811

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 (%)
2.0192-2.0421	0.3628	113	0.2986	2036	X-RAY DIFFRACTION	66
2.0421-2.0662	0.3254	145	0.2996	2673	X-RAY DIFFRACTION	85
2.0662-2.0914	0.3751	152	0.2786	2671	X-RAY DIFFRACTION	86
2.0914-2.1178	0.2844	132	0.2581	2749	X-RAY DIFFRACTION	88
2.1178-2.1457	0.246	127	0.2553	2799	X-RAY DIFFRACTION	89
2.1457-2.1751	0.2704	144	0.2439	2835	X-RAY DIFFRACTION	90
2.1751-2.2061	0.252	138	0.2467	2848	X-RAY DIFFRACTION	91
2.2061-2.2391	0.287	155	0.2491	2884	X-RAY DIFFRACTION	92
2.2391-2.274	0.2795	156	0.2545	2928	X-RAY DIFFRACTION	93
2.274-2.3113	0.2821	160	0.2325	2915	X-RAY DIFFRACTION	93
2.3113-2.3512	0.2556	155	0.223	2948	X-RAY DIFFRACTION	94
2.3512-2.3939	0.27	157	0.2163	2985	X-RAY DIFFRACTION	95
2.3939-2.4399	0.2451	151	0.2176	3035	X-RAY DIFFRACTION	96
2.4399-2.4897	0.2325	170	0.2115	3028	X-RAY DIFFRACTION	97
2.4897-2.5439	0.2373	157	0.2041	3086	X-RAY DIFFRACTION	98
2.5439-2.603	0.2485	160	0.2094	3073	X-RAY DIFFRACTION	98
2.603-2.6681	0.2557	176	0.1981	3078	X-RAY DIFFRACTION	98
2.6681-2.7402	0.2067	165	0.2012	3083	X-RAY DIFFRACTION	98
2.7402-2.8208	0.2427	164	0.2	3113	X-RAY DIFFRACTION	98
2.8208-2.9118	0.2348	153	0.1895	3066	X-RAY DIFFRACTION	98
2.9118-3.0158	0.2053	155	0.1841	3114	X-RAY DIFFRACTION	98
3.0158-3.1365	0.1959	169	0.1797	3089	X-RAY DIFFRACTION	98
3.1365-3.2791	0.2418	144	0.1731	3108	X-RAY DIFFRACTION	98
3.2791-3.4519	0.1893	182	0.1706	3089	X-RAY DIFFRACTION	98
3.4519-3.6679	0.1759	175	0.159	3072	X-RAY DIFFRACTION	98
3.6679-3.9508	0.2303	184	0.1614	3093	X-RAY DIFFRACTION	98
3.9508-4.3477	0.1614	169	0.1492	3094	X-RAY DIFFRACTION	98
4.3477-4.9753	0.1507	145	0.1402	3139	X-RAY DIFFRACTION	98
4.9753-6.2625	0.19	159	0.1718	3119	X-RAY DIFFRACTION	98
6.2625-35.03	0.2008	170	0.1984	3177	X-RAY DIFFRACTION	98

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	0.1213	-0.0396	0.2192	0.1918	-0.2256	0.1102	0.0123	0.0768	-0.0079	0.0447	-0.0109	-0.0773	-0.0292	0.0176	-0	0.2287	0.0316	-0.0218	0.2129	-0.0151	0.2038	-49.8578	34.3961	3.3236
2	0.0075	0.0039	-0.0148	0.0085	0.0286	0.0366	-0.0902	-0.3217	0.0634	0.2192	-0.0269	-0.0692	0.0652	0.0105	0	0.3291	0.0686	-0.0058	0.3499	0.0105	0.2367	-41.7031	14.6434	32.333
3	0.0136	0.0183	0.0157	0.0327	-0.089	0.0036	-0.1214	-0.0735	0.0203	-0.0638	0.043	0.007	-0.0082	0.0264	-0	0.2692	0.0531	0.0009	0.2787	0.0056	0.2841	-41.1465	14.0365	25.9046
4	0.0454	-0.0039	0.0186	0.0037	0.0156	0.0342	-0.0149	0.0067	0.0185	0.0473	0.0317	-0.1106	0.0058	0.093	-0	0.1935	0.008	0.0072	0.1997	-0.0122	0.2595	-72.1238	21.8534	10.4416
5	0.0135	-0.0007	0.0064	0.0061	0.0179	0.015	0.0103	0.053	0.0518	0.0407	-0.0446	-0.0083	-0.0523	-0.0085	-0	0.1567	0.0298	-0.0241	0.2426	0.001	0.1585	-66.989	27.3114	1.3986
6	0.0053	0	-0.0045	-0.0041	-0.0008	0.0062	-0.0297	-0.0383	-0.0949	0.0027	-0.1	-0.0608	-0.0113	0.038	0	0.0399	0.1001	-0.0941	0.3421	0.0071	0.19	-56.8662	19.3633	8.293
7	0.0731	-0.009	-0.0486	0.0264	-0.0243	0.0398	-0.0042	0.0338	-0.0271	-0.0073	0.031	-0.0424	0.01	0.0105	-0	0.1607	0.0372	-0.0039	0.1579	-0.0094	0.1516	-66.0247	21.0052	3.5843
8	0.0003	-0.0081	-0.0098	-0.0022	0	0.0055	-0.0091	-0.1546	-0.037	-0.0101	-0.1349	0.0632	-0.0612	-0.1259	-0	0.2185	0.0025	-0.0279	0.2381	0.0581	0.2587	-66.3168	9.8882	22.736
9	0.0026	-0.0035	-0.0022	0.0139	-0.0064	0.0065	0.0008	-0.0724	-0.1173	0.0171	0.0766	0.0695	-0.0087	0.063	0	0.3469	0.0489	-0.0089	0.4848	0.0339	0.2988	-40.4714	12.385	39.6329
10	0.0047	0.0121	-0.0089	-0.0063	0.0079	0.0146	-0.0583	-0.0828	-0.0227	0.143	0.1209	0.0438	0.077	-0.0971	-0	0.2864	0.1034	0.0481	0.3646	0.0616	0.3034	-55.6808	12.4608	37.1407
11	0.0021	0.0338	0.0023	-0.001	0.0085	0.0031	-0.1381	-0.0308	0.0647	0.077	0.0987	0.0847	-0.0117	-0.0024	-0	0.401	0.234	0.1369	0.4964	-0.0179	0.1744	-53.3301	18.3423	44.1703
12	0.0043	0.0007	0.0019	0.002	0.0001	0.0021	-0.0068	0.0345	-0.0015	-0.0534	0.0137	-0.0027	-0.0172	0.0312	-0	0.3024	0.0535	-0.0243	0.2974	0.0201	0.346	-58.7935	10.3272	22.1162
13	0.0122	0.018	-0.0177	0.0053	0.0333	0.0577	-0.0896	-0.2445	0.0051	0.1568	0.1539	0.0403	-0.074	-0.2123	-0	0.3475	0.0719	-0.0054	0.3684	0.0361	0.2551	-49.9041	10.8695	45.136
14	0.0623	-0.0762	0.0425	0.1603	-0.0252	0.1056	-0.0891	-0.0433	-0.0463	0.0184	0.0608	-0.0611	-0.0518	-0.0592	-0	0.2044	0.0204	-0.0218	0.2175	-0.003	0.1461	-17.5869	0.0043	28.9582
15	0.0463	-0.0382	-0.0471	0.0134	-0.0326	0.0225	-0.1432	-0.0667	-0.0509	0.0395	0.1225	0.0655	-0.0277	-0.0585	-0	0.2026	-0.0035	0.0118	0.2083	-0.0066	0.1869	-18.5279	-9.9947	21.9246
16	0.118	-0.0026	-0.0088	0.1384	0.0055	0.0018	0.1533	0.2409	0.1807	-0.112	-0.0303	-0.1048	0.0825	0.1647	0	0.2392	0.0548	0.0347	0.2576	0.0397	0.2593	-20.6016	28.4996	9.3159
17	0.063	-0.0983	-0.06	0.0559	-0.0118	0.0837	0.0266	0.0251	0.027	0.0216	0.039	0.0119	0.0222	0.0151	0	0.1884	0.0116	-0.0274	0.224	0.0012	0.2326	-23.5885	22.8101	8.2934
18	0.0204	-0.0206	-0.0124	0.0541	0.0264	0.008	0.0021	0.0021	0.0232	-0.0049	-0.0101	0.0174	-0.0069	0.012	0	0.1727	-0.0148	0.0032	0.1823	-0.0103	0.1595	-2.7253	-6.085	5.401
19	0.0083	0.0073	-0.0064	-0.0014	-0.0153	0.0106	0.0043	-0.0178	-0.0928	0.0124	-0.019	0.0551	-0.0025	0.0101	0	0.1109	0.0133	-0.0031	0.1772	0.0112	0.1651	-8.2659	-12.1606	13.7836
20	0.0051	0.001	-0.0045	0.0042	0.0043	0.0106	0.0891	0.0023	0.0831	-0.0632	-0.0258	0.0405	0.0045	-0.0558	-0	0.1971	0.028	0.0434	0.2062	0.0056	0.2521	-16.8234	-0.9519	9.8641
21	0.0173	-0.0189	-0.0311	0.0088	0.0291	0.072	-0.0071	-0.0063	0.0101	0.0041	-0.0328	-0.0238	0.0171	-0.0023	-0	0.1409	-0.0049	-0.004	0.1907	-0.004	0.2002	-10.8804	-9.4308	8.1569
22	0.0254	0.015	0.0082	0	-0.0088	-0.0059	-0.0209	-0.0585	0.07	-0.0678	0.0274	-0.0061	-0.0254	0.0616	-0	0.2378	0.0349	0.0275	0.1983	0.0098	0.204	-7.5935	8.0247	-5.1254
23	0.001	0.0118	-0.0103	0.0063	-0.0027	0.0008	0.0664	-0.0214	0.0666	-0.0317	-0.0401	0.0562	0.025	-0.0182	0	0.2301	0.0102	0.0379	0.2339	-0.005	0.3326	-19.6642	34.5864	4.7174
24	0.0196	-0.0069	-0.0146	0.0347	-0.0163	0.052	0.0511	0.1244	0.109	0.0828	0.0097	-0.0282	0.028	-0.0499	0	0.2257	0.028	0.0214	0.1854	0.0101	0.318	-9.5654	22.5182	-0.6647
25	-0.0176	-0.0031	-0.0365	0.0244	0.0067	-0.0283	0.111	-0.0082	0.1623	-0.0824	0.0464	-0.1468	-0.0948	0.1723	-0	0.2384	-0.0334	0.0533	0.1626	0.018	0.3756	-10.1127	34.8326	-1.2082
26	0.2159	0.0376	-0.1135	0.0744	0.2159	0.1113	-0.1107	0.0421	-0.1699	0.1648	0.0232	0.1298	-0.0273	0.014	0	0.2894	0.0111	0.0531	0.1804	0.0955	0.3985	-98.642	2.3634	30.2881
27	-0.0526	-0.0288	-0.144	0.0334	0.0152	-0.0187	-0.3315	-0.2811	0.978	-0.2128	-0.1521	0.4065	0.4558	0.2257	-0	0.6015	0.0135	0.204	0.343	-0.0616	-0.1847	-86.8115	20.8217	49.1307
28	0.0196	-0.0074	0.0038	0.0005	-0.0126	0.0377	0.0015	-0.0395	-0.0117	-0.0398	-0.0257	-0.0322	0.0391	0.131	0	0.2534	0.0227	0.024	0.1682	0.0148	0.2767	-81.1752	14.6554	14.4393
29	0.019	0.0078	-0.0084	0.0084	-0.017	0.0154	0.0783	-0.0027	-0.2105	0.0751	0.0701	0.1164	-0.0233	0.0012	-0	0.1709	0.0124	-0.0475	0.2148	-0.0156	0.2816	-91.7822	10.0427	12.8846
30	0.005	-0.0002	-0.0001	0.0047	-0.0025	0.0031	0.041	-0.0993	-0.0229	-0.0381	0.0316	0.0494	-0.017	0.0379	-0	0.2208	-0.0115	-0.004	0.2705	-0.007	0.2234	-91.6338	16.6175	25.843
31	0.0464	0.0079	-0.079	0.0284	0.03	0.0287	-0.0512	-0.0035	-0.1049	0.004	0.0558	-0.0124	-0.0203	-0.0045	-0	0.2325	0.0134	0.0038	0.189	0.0076	0.3051	-90.1919	16.0554	15.4453
32	-0.0033	0.055	0.0171	0.0017	0.0269	-0.0034	-0.2428	-0.2401	-0.2309	-0.2267	0.299	0.5226	-0.0234	0.0656	0	0.2212	0.1142	0.1965	0.4737	-0.1339	-0.5841	-76.8755	23.7675	44.4837
33	0.0156	0.0014	0.0071	0.019	0.0012	0.0008	-0.1299	-0.0212	0.0298	0.0503	0.114	-0.0965	0.109	0.0813	-0	0.1805	0.3454	0.4876	0.6148	-0.2937	-0.7392	-70.5807	23.0194	44.5743
34	0.0218	-0.0389	0.0113	-0.0169	-0.0436	0.0232	-0.225	-0.2952	0.3047	0.511	-0.21	-0.463	-0.3607	0.3044	-0	0.3047	0.3217	0.1156	0.5647	-0.014	0.3964	-65.751	17.7616	51.8352
35	0.0027	0.0055	0.0004	0.0028	-0.0036	0.004	-0.1622	-0.0293	0.0785	-0.0815	-0.0063	0.0696	0.0104	0.0149	-0	0.4326	0.0364	0.0938	0.3511	-0.0244	0.3254	-79.419	24.9852	33.1378
36	0.0078	0.0011	0.0201	-0.0293	-0.0501	0.0011	-0.2634	-0.1278	0.2149	0.1948	-0.1981	0.1123	-0.0085	0.1622	-0	0.3563	0.2519	-0.2998	1.0704	-0.2324	-0.7143	-68.1894	24.189	54.2943
37	0.0042	0.0007	0.0034	-0.0016	0.0028	0.0018	0.0121	-0.0451	0.0863	0.1195	0.0112	0.0466	0.0146	-0.0278	-0	0.2884	0.0144	-0.0004	0.3314	-0.0082	0.2728	-63.4299	40.0482	-8.732
38	-0.0004	0.0025	0.0003	-0.0003	-0.0017	0.0005	0.0148	-0.0369	-0.0623	-0.011	0.0001	0.0089	-0.074	0.0262	0	0.2762	0.0166	0.0614	0.3113	0.0195	0.2397	-54.8574	36.8728	-15.9306
39	0.0001	-0.0021	-0.0004	-0.0002	-0.0017	-0.0005	0.0004	-0.0128	0.008	0.0627	0.0155	-0.0501	-0.0102	0.0097	0	0.3969	0.0367	0.0553	0.2826	0.041	0.3585	-10.0253	-20.4642	28.288
40	0.0007	0.0007	-0.0007	0.0109	0.0017	-0.0003	0.0133	0.0246	-0.0124	-0.0019	0.0167	0.0061	0.0331	-0.0083	-0	0.2769	0.0532	0.0469	0.3186	0.0824	0.3418	-21.6467	-21.8954	29.164

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN H AND RESID 1:111 )
2	X-RAY DIFFRACTION	2	(CHAIN H AND RESID 112:145 )
3	X-RAY DIFFRACTION	3	(CHAIN H AND RESID 146:214 )
4	X-RAY DIFFRACTION	4	(CHAIN L AND RESID 1:25 )
5	X-RAY DIFFRACTION	5	(CHAIN L AND RESID 26:38 )
6	X-RAY DIFFRACTION	6	(CHAIN L AND RESID 39:48 )
7	X-RAY DIFFRACTION	7	(CHAIN L AND RESID 49:101 )
8	X-RAY DIFFRACTION	8	(CHAIN L AND RESID 102:113 )
9	X-RAY DIFFRACTION	9	(CHAIN L AND RESID 114:128 )
10	X-RAY DIFFRACTION	10	(CHAIN L AND RESID 129:150 )
11	X-RAY DIFFRACTION	11	(CHAIN L AND RESID 151:163 )
12	X-RAY DIFFRACTION	12	(CHAIN L AND RESID 164:174 )
13	X-RAY DIFFRACTION	13	(CHAIN L AND RESID 175:213 )
14	X-RAY DIFFRACTION	14	(CHAIN A AND RESID 1:87 )
15	X-RAY DIFFRACTION	15	(CHAIN A AND RESID 88:111 )
16	X-RAY DIFFRACTION	16	(CHAIN A AND RESID 112:134 )
17	X-RAY DIFFRACTION	17	(CHAIN A AND RESID 135:214 )
18	X-RAY DIFFRACTION	18	(CHAIN B AND RESID 1:25 )
19	X-RAY DIFFRACTION	19	(CHAIN B AND RESID 26:38 )
20	X-RAY DIFFRACTION	20	(CHAIN B AND RESID 39:48 )
21	X-RAY DIFFRACTION	21	(CHAIN B AND RESID 49:101 )
22	X-RAY DIFFRACTION	22	(CHAIN B AND RESID 102:113 )
23	X-RAY DIFFRACTION	23	(CHAIN B AND RESID 114:128 )
24	X-RAY DIFFRACTION	24	(CHAIN B AND RESID 129:174 )
25	X-RAY DIFFRACTION	25	(CHAIN B AND RESID 175:212 )
26	X-RAY DIFFRACTION	26	(CHAIN D AND RESID 1:141 )
27	X-RAY DIFFRACTION	27	(CHAIN D AND RESID 142:234 )
28	X-RAY DIFFRACTION	28	(CHAIN E AND RESID 1:25 )
29	X-RAY DIFFRACTION	29	(CHAIN E AND RESID 26:38 )
30	X-RAY DIFFRACTION	30	(CHAIN E AND RESID 39:48 )
31	X-RAY DIFFRACTION	31	(CHAIN E AND RESID 49:101 )
32	X-RAY DIFFRACTION	32	(CHAIN E AND RESID 102:128 )
33	X-RAY DIFFRACTION	33	(CHAIN E AND RESID 129:149 )
34	X-RAY DIFFRACTION	34	(CHAIN E AND RESID 150:163 )
35	X-RAY DIFFRACTION	35	(CHAIN E AND RESID 164:174 )
36	X-RAY DIFFRACTION	36	(CHAIN E AND RESID 175:212 )
37	X-RAY DIFFRACTION	37	(CHAIN P AND RESID 656:663 )
38	X-RAY DIFFRACTION	38	(CHAIN P AND RESID 664:669 )
39	X-RAY DIFFRACTION	39	(CHAIN C AND RESID 656:663 )
40	X-RAY DIFFRACTION	40	(CHAIN C AND RESID 664:668 )

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