PDB-5kaq: Crystal structure of broadly neutralizing Influenza A antibody 31...

ID or keywords:

Entry

Database: PDB / ID: 5kaq

Title

Crystal structure of broadly neutralizing Influenza A antibody 31.a.83 in complex with Hemagglutinin Hong Kong 1968.

Components

ANTIBODY 31.A.83 FAB HEAVY CHAIN
ANTIBODY 31.A.83 FAB LIGHT CHAIN
Hemagglutinin

Keywords

IMMUNE SYSTEM / Influenza / multidonor / H5 / universal influenza vaccine

Function / homology

Function and homology information

viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / membrane => GO:0016020 / host cell surface receptor binding / apical plasma membrane / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell plasma membrane / virion membrane
Similarity search - Function

Biological species

Influenza A virus

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 3.514 Å

Authors

Joyce, M.G. / Thomas, P.V. / Wheatley, A.K. / McDermott, A.B. / Mascola, J.R. / Kwong, P.D.

Citation

Journal: Cell / Year: 2016
Title: Vaccine-Induced Antibodies that Neutralize Group 1 and Group 2 Influenza A Viruses.
Authors: Joyce, M.G. / Wheatley, A.K. / Thomas, P.V. / Chuang, G.Y. / Soto, C. / Bailer, R.T. / Druz, A. / Georgiev, I.S. / Gillespie, R.A. / Kanekiyo, M. / Kong, W.P. / Leung, K. / Narpala, S.N. / ...

History

Deposition	Jun 1, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 22, 2017	Provider: repository / Type: Initial release
Revision 1.1	Mar 1, 2017	Group: Structure summary
Revision 1.2	Mar 22, 2017	Group: Source and taxonomy
Revision 1.3	Apr 19, 2017	Group: Structure summary
Revision 1.4	Jul 29, 2020	Group: Data collection / Derived calculations / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_site / struct_site_gen Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_role Description: Carbohydrate remediation / Provider: repository / Type: Remediation

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5kaq.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb5kaq.ent.gz	952.8 KB	Display	PDB format
PDBx/mmJSON format	5kaq.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/ka/5kaq ftp://data.pdbj.org/pub/pdb/validation_reports/ka/5kaq	HTTPS FTP

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Related structure data

Related structure data	5k9jC 5k9kC 5k9oC 5k9qC 5kanC C: citing same article (ref.)
Similar structure data	5k9q-1 5kan-d 4ubd-1 5k9q-2 4ubd-2 2753 6e3h-1 4fqk-1 Search similar-shape structures by Omokage search (details) 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
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #76 - Apr 2006 Hemagglutinin similarity (5) #170 - Feb 2014 Broadly Neutralizing Antibodies similarity (5) #259 - Jul 2021 Designed Proteins and Citizen Science similarity (5) #62 - Feb 2005 Major Histocompatibility Complex similarity (5) #63 - Mar 2005 T-Cell Receptor similarity (5) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#21 - Sep 2001
Antibodies
similarity (1)
#256 - Apr 2021
SARS-CoV-2 Spike and Antibodies
similarity (1)
#76 - Apr 2006
Hemagglutinin
similarity (5)
#170 - Feb 2014
Broadly Neutralizing Antibodies
similarity (5)
#259 - Jul 2021
Designed Proteins and Citizen Science
similarity (5)
#62 - Feb 2005
Major Histocompatibility Complex
similarity (5)
#63 - Mar 2005
T-Cell Receptor
similarity (5)
#200 - Aug 2016
Quasisymmetry in Icosahedral Viruses
similarity (1)

Deposited unit

A: Hemagglutinin

C: Hemagglutinin

F: ANTIBODY 31.A.83 FAB HEAVY CHAIN

G: ANTIBODY 31.A.83 FAB LIGHT CHAIN

B: Hemagglutinin

H: ANTIBODY 31.A.83 FAB HEAVY CHAIN

L: ANTIBODY 31.A.83 FAB LIGHT CHAIN

Q: ANTIBODY 31.A.83 FAB HEAVY CHAIN

R: ANTIBODY 31.A.83 FAB LIGHT CHAIN

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	279.435, 154.283, 157.937
Angle α, β, γ (deg.)	90.00, 116.86, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein

Hemagglutinin

Mass: 57327.969 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Influenza A virus (A/Hong Kong/1-4-MA21-1/1968(H3N2))
Strain: A/Hong Kong/1-4-MA21-1/1968(H3N2) / Gene: HA / Production host:

Homo sapiens (human) / References: UniProt: E1AFM4

#2: Antibody

ANTIBODY 31.A.83 FAB HEAVY CHAIN

Mass: 25111.006 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Production host:

Homo sapiens (human)

#3: Antibody

ANTIBODY 31.A.83 FAB LIGHT CHAIN

Mass: 23512.111 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Production host:

Homo sapiens (human)

#4: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 18
Source method: isolated from a genetically manipulated source
Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 4.78 Å³/Da / Density % sol: 77.58 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: .1M Tris, pH 8.5, 5.0% (w/v) PEG-8000, 20% (v/v) PEG-300, and 10% (v/v) glycerol

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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: Jun 27, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 3.5→50 Å / Num. obs: 58736 / % possible obs: 79 % / Redundancy: 2.1 % / Net I/σ(I): 13

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Processing

Software

Name	Version	Classification
PHENIX	(1.10.1_2155: ???)	refinement
PDB_EXTRACT	3.2	data extraction
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Resolution: 3.514→41.88 Å / SU ML: 0.57 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 35.55 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.3126	2988	5.09 %
R_work	0.2699	-	-
obs	0.2721	58736	78.86 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3.514→41.88 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21517	0	252	0	21769

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	22285
X-RAY DIFFRACTION	f_angle_d	0.532	30322
X-RAY DIFFRACTION	f_dihedral_angle_d	13.73	13315
X-RAY DIFFRACTION	f_chiral_restr	0.041	3413
X-RAY DIFFRACTION	f_plane_restr	0.004	3912

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 (%)
3.5144-3.572	0.3127	17	0.3233	374	X-RAY DIFFRACTION	11
3.572-3.6336	0.2916	93	0.3508	1554	X-RAY DIFFRACTION	46
3.6336-3.6996	0.3688	115	0.3538	2028	X-RAY DIFFRACTION	61
3.6996-3.7707	0.4387	105	0.3395	2261	X-RAY DIFFRACTION	68
3.7707-3.8476	0.391	133	0.3267	2538	X-RAY DIFFRACTION	75
3.8476-3.9312	0.3413	137	0.3214	2705	X-RAY DIFFRACTION	81
3.9312-4.0226	0.3629	157	0.3105	2857	X-RAY DIFFRACTION	86
4.0226-4.1231	0.342	165	0.3113	2974	X-RAY DIFFRACTION	89
4.1231-4.2345	0.3405	169	0.3045	3030	X-RAY DIFFRACTION	90
4.2345-4.359	0.3239	186	0.2939	3018	X-RAY DIFFRACTION	91
4.359-4.4995	0.3457	164	0.2814	3065	X-RAY DIFFRACTION	91
4.4995-4.6601	0.3142	170	0.2721	3016	X-RAY DIFFRACTION	90
4.6601-4.8465	0.3228	154	0.2601	3035	X-RAY DIFFRACTION	90
4.8465-5.0667	0.3047	149	0.275	3000	X-RAY DIFFRACTION	90
5.0667-5.3333	0.3356	140	0.271	3057	X-RAY DIFFRACTION	90
5.3333-5.6667	0.3273	164	0.2717	3037	X-RAY DIFFRACTION	90
5.6667-6.103	0.3544	174	0.29	2989	X-RAY DIFFRACTION	89
6.103-6.7149	0.3615	165	0.273	2956	X-RAY DIFFRACTION	88
6.7149-7.6814	0.3264	150	0.2727	2911	X-RAY DIFFRACTION	86
7.6814-9.6581	0.2432	137	0.2205	2787	X-RAY DIFFRACTION	81
9.6581-41.8826	0.2339	144	0.2155	2556	X-RAY DIFFRACTION	74

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	1.2667	-0.1218	0.0062	0.8052	-0.704	4.1923	0.0976	0.6995	0.0521	-0.6816	-0.1866	0.062	-0.2934	-0.4995	0.0453	1.4475	0.3616	0.1541	1.1448	0.0874	0.752	744.5983	14.3009	293.7827
2	3.3201	-0.3483	-1.2042	3.8872	3.6625	4.7166	0.5791	-1.2675	-1.6872	1.123	-0.7591	1.1121	2.0662	-1.6092	0.1933	1.2015	-0.0771	0.1626	1.4687	0.3687	1.0552	737.3996	10.689	352.1024
3	1.4143	0.2545	0.0738	2.6804	2.2964	5.744	0.1951	-0.3811	0.0315	0.3378	-0.0694	-0.0428	-0.1793	0.0181	-0.281	0.6763	0.0978	0.16	0.8363	0.1023	0.7011	747.9806	9.8178	345.2537
4	1.0354	0.8283	-1.7968	1.1366	0.5618	7.2225	0.2957	-0.2075	-0.133	0.6866	0.3025	-0.4618	1.2649	-0.2747	-0.2698	1.3815	0.2567	-0.001	0.8677	0.2017	0.9125	749.9953	-20.8316	335.4767
5	3.4402	-2.7307	5.6056	5.5256	-5.4392	9.3862	0.1774	0.8916	-0.5282	-0.6836	1.2011	-0.5548	2.2034	0.3881	-1.0792	2.3563	-0.0087	0.0227	1.3683	-0.3448	0.9532	736.6082	-27.9348	294.1584
6	6.2614	1.2016	3.0501	1.2015	-0.3551	5.6604	-0.3008	0.5016	0.1068	-0.926	0.2739	0.5311	0.6756	-0.2219	-0.1502	1.6324	-0.1852	-0.1003	1.2805	-0.0796	0.8813	735.6001	-23.0298	288.2958
7	3.0037	1.7987	0.5389	2.3782	-1.1494	5.0175	0.277	0.9478	-0.3577	-0.8249	-0.3385	-0.0136	0.0462	0.0639	0.3275	2.4279	-0.1993	-0.2314	1.6305	-0.01	0.8675	734.1022	-16.7196	275.628
8	2.8902	0.9425	2.4726	2.836	-1.8372	4.7546	-0.6816	0.8625	0.1255	-1.7371	-0.1374	0.2975	0.9857	-0.2609	0.5038	1.9652	0.067	0.0434	1.3888	0.0183	0.7895	738.6986	-14.9612	283.6502
9	5.0682	1.608	0.431	5.1164	1.401	9.0854	-0.7217	0.5358	-0.0825	-0.9854	0.323	-0.2931	-0.1858	-0.5033	0.35	1.1691	0.1065	0.1675	0.6612	0.09	0.6544	745.9346	-20.0036	319.5315
10	4.1171	-2.2269	-4.1527	9.9064	-2.1644	7.1742	-1.1818	-1.2439	-0.2099	1.2134	0.5666	-1.4091	0.1047	2.0906	0.1281	1.1919	0.4354	-0.3077	1.8311	-0.0591	1.2096	753.8065	-19.7098	353.2733
11	1.2068	-1.1066	2.0429	2.9027	-2.0511	2.9501	-0.1332	-0.0205	-0.6204	0.0957	0.0094	-0.0889	0.944	0.0789	0.044	1.1491	0.0253	0.0362	0.9558	0.0938	0.8434	744.7925	-14.805	336.1334
12	1.676	-0.127	-0.4115	1.6093	-1.2931	4.7635	0.0788	-0.6847	-0.2823	0.6396	-0.1724	-0.0731	-0.5844	0.0489	-0.0406	1.1386	0.1033	0.1032	1.1516	0.1371	0.833	750.0596	-8.2841	352.4582
13	2.8322	1.5665	-0.3537	5.4259	0.5736	2.0428	-0.292	-0.5149	-0.5118	0.9793	-0.1868	-0.0912	-0.3842	-0.9199	0.2595	1.0692	-0.0067	0.1416	1.1788	0.1812	0.8671	716.0372	-19.8907	349.2451
14	8.3962	0.5626	-0.9651	4.1734	2.0674	2.3093	0.1058	-1.0975	0.1044	1.0604	-0.1826	0.3025	-0.0969	0.1321	0.021	1.0839	-0.0316	0.1602	1.0498	0.1982	0.4284	719.8113	-13.879	351.2351
15	8.2396	0.0378	-0.6505	3.9418	1.0402	0.1709	-0.664	-0.1113	-1.2833	-0.1584	0.2904	0.3334	-0.2715	-0.3592	0.173	1.068	0.0061	0.2063	0.8928	0.167	0.8759	717.2325	-17.137	344.0642
16	9.7737	3.6655	2.3921	4.5777	4.4071	4.408	-1.5974	-0.0047	2.6817	-3.7503	-0.576	-0.9793	-2.5995	-1.6218	1.0418	3.3892	0.9996	-0.7037	3.6013	0.2215	2.0247	671.3559	-13.8437	326.2113
17	1.9445	3.0005	2.1008	4.7794	3.1856	4.2828	0.767	-1.6766	1.6197	-1.2795	-0.1164	0.9958	-0.3145	-3.6662	0.6595	1.1911	0.5376	0.058	1.7313	0.0834	1.9225	687.3258	-15.5728	341.9616
18	1.3332	1.5061	0.455	2.8554	2.0117	2.0898	0.8892	0.0954	0.2465	-1.586	-1.8706	0.9833	-0.867	-1.5018	-0.2347	1.4302	0.6891	0.0919	2.6863	0.5141	1.4797	689.4165	-17.3991	336.4659
19	2.6751	-2.106	-2.3055	1.7652	2.0762	2.1228	-0.8427	-1.1511	-0.5581	2.0634	1.4251	0.5563	0.7804	-1.2422	-0.7093	2.4583	0.1958	0.1531	1.7529	0.6394	1.3256	688.0842	-12.2836	338.6838
20	5.5194	1.094	5.1988	1.6387	0.3123	6.0633	0.3757	-2.0445	-1.052	0.7146	0.539	1.9099	1.0878	-0.248	-1.4001	1.4445	0.3614	0.0084	1.9306	0.0232	2.117	679.7685	-23.0126	338.6623
21	1.9859	-1.8408	0.0736	3.7097	2.2222	2.4361	1.047	1.4212	-0.2609	0.2222	0.1527	3.0913	0.3144	-1.8533	-1.006	0.3365	0.3301	-0.7224	1.8607	0.2044	3.1482	675.7719	-18.4743	343.0575
22	9.2549	2.5864	1.2416	7.8535	-1.588	3.7797	-0.2768	1.6246	-0.1775	-0.1127	-0.1484	-0.3015	0.642	-0.4994	0.2587	1.1667	-0.0952	0.0319	1.097	0.1013	0.8802	719.8963	-8.6138	325.7565
23	3.2446	0.1088	0.3949	2.6175	-1.5696	6.1945	0.3054	0.735	-1.0941	-0.9837	-0.1945	-0.0437	0.7659	-0.0364	0.1881	1.3952	-0.1967	0.1033	1.435	-0.0794	0.9761	718.9998	-19.0137	326.2532
24	4.1519	2.4138	-1.9165	2.4745	-2.1949	7.8633	-0.0788	2.5339	0.4641	-0.5778	-0.1721	-0.1364	1.9687	1.475	0.6856	1.4352	-0.2011	0.1068	0.7911	0.1845	0.8613	714.5398	-10.0455	330.3421
25	3.0493	-0.1905	-0.1503	3.9246	-0.1389	0.0052	-0.5761	0.9718	0.5808	-1.3557	-1.9664	-2.3868	-3.566	-1.2443	0.4058	3.644	2.2515	0.7953	5.7013	1.2474	1.84	675.3285	-7.9969	338.3182
26	8.0302	-0.5957	-2.5976	7.3815	5.485	7.504	0.1714	1.0011	-2.0655	-2.225	0.7661	-2.096	-0.96	-0.6086	0.7775	5.8125	2.3976	-0.6332	0.9939	0.0526	3.1798	682.9858	-7.5404	331.3066
27	3.7668	-3.4702	2.7047	3.7901	-1.3068	4.0894	-1.0391	0.4785	0.953	-0.0885	1.5531	-0.4416	-2.09	-1.3816	1.1396	3.9913	-0.169	-1.3739	2.8214	0.3918	3.2143	688.1915	-0.9154	325.8293
28	2.9406	2.4691	5.7221	4.5435	2.6485	2.0214	-2.2394	0.0977	2.182	-0.0669	-0.9808	1.1766	-7.5473	0.7051	-2.0117	5.5703	-1.6103	-0.1528	1.8222	1.7738	1.2259	688.7919	-5.5536	329.7465
29	1.9826	-4.8447	-5.1907	8.7442	9.4689	2.0049	-2.2525	-3.3482	3.2825	-0.6016	-1.4608	-1.5906	-3.4476	0.2444	-1.2139	4.7231	-1.2484	-1.2966	3.1374	1.2846	2.739	680.675	-1.9059	337.7796
30	5.5295	-4.2955	0.4784	4.1737	0.0544	0.6809	0.4884	1.6525	1.0635	-0.0565	-0.2483	-0.1729	-1.7483	-0.1142	1.3916	6.842	0.1154	-1.2434	3.1047	2.0579	2.2302	677.4252	2.4206	329.6437
31	4.2322	2.1054	3.5538	6.923	1.3166	7.1382	-0.4878	-1.2612	2.3305	-1.2579	0.5363	0.0622	-4.1152	-2.9832	0.5986	3.9065	0.5468	0.9008	3.3196	0.7777	1.7344	675.511	-1.9903	324.9854
32	0.4615	0.4669	-0.2407	1.876	1.8442	7.6047	-0.3326	0.1708	-0.0364	-0.7415	-0.0562	-0.527	0.5543	0.7356	0.2891	1.3077	0.4902	0.581	1.1514	0.0606	1.2913	771.1228	-7.9461	289.712
33	4.9352	1.0278	2.1443	1.2223	-0.447	5.4964	-0.1971	0.8728	-0.2016	0.256	-0.3824	0.0373	-0.4445	-1.1048	0.555	0.8665	0.3193	0.2519	0.9086	-0.0011	0.8963	771.2019	3.6005	325.3308
34	1.936	0.3709	2.7176	2.5547	0.5398	8.05	0.1182	-0.5543	-0.0161	0.6238	-0.1507	-0.6408	0.5515	0.1592	0.3013	0.6113	0.2823	-0.0007	1.0494	0.1105	1.0884	766.2232	0.027	345.1097
35	5.5868	-2.8211	0.273	5.9299	-0.1293	1.2406	0.382	0.0268	0.8964	0.4881	-0.0369	-1.3628	0.7459	0.932	-0.4471	1.5918	0.6405	-0.1701	1.2891	0.0621	1.4207	785.1282	-21.2068	344.2253
36	7.3722	0.8989	-4.8194	4.1929	-2.3855	3.7278	0.6976	0.9448	0.8933	0.2093	0.214	-0.3691	-0.0952	0.0313	-0.7563	1.5332	0.1792	-0.5668	1.2123	-0.2068	2.0258	803.1409	-49.1964	332.6918
37	2.8331	-2.965	-1.4287	3.6242	2.6523	5.7168	0.7248	-0.7157	0.0509	0.9931	-0.4018	0.1889	-0.2597	2.3382	-1.0272	1.4441	-0.2047	-0.289	1.6347	-0.4379	1.9323	811.878	-49.5116	335.5133
38	5.8429	-0.6163	-1.3124	4.0328	3.1299	2.1065	0.407	0.7093	0.1983	-0.4766	-0.4874	-0.0089	0.6037	0.5543	0.2122	1.7215	0.8058	-0.0686	1.6383	0.1233	1.4311	781.1758	-24.8258	322.6275
39	4.0368	-0.4404	1.4643	0.0919	-0.9061	3.3556	-0.3781	1.7937	-0.6809	0.252	0.289	-0.2413	-0.5654	0.2236	-1.1303	1.9623	0.2465	-0.7351	0.8221	0.0576	1.9171	790.1117	-42.552	328.6493
40	1.1979	-0.4154	-1.0129	3.3652	3.6875	4.0568	0.3929	0.7767	-1.3071	0.135	-0.3021	1.5084	0.1527	-0.885	0.4268	1.293	-0.0577	-0.3836	1.6978	-0.3924	2.2124	793.1297	-53.6424	323.6421
41	2.6234	0.7089	-2.382	5.7641	-3.0905	3.4273	0.0713	-0.8387	0.2676	0.1703	-0.1671	-0.1971	1.8006	-0.7124	0.1045	1.4676	0.0481	-0.6048	1.2115	-0.2523	1.7275	796.8417	-63.2228	324.6901
42	3.9219	4.2012	1.4716	8.3158	0.2792	6.4905	0.4192	-0.0275	0.0031	0.6965	0.1295	-0.0072	-0.4471	0.5609	-0.6386	0.6174	0.078	0.1873	0.7376	-0.0516	0.7904	756.2353	36.8987	341.956
43	4.701	0.2589	1.0391	6.7946	-0.6982	3.7448	0.4934	-0.0716	0.7646	-2.2984	-0.6754	-0.1099	-1.1106	1.4716	0.1075	1.8067	-0.4228	0.3285	0.8161	-0.3107	1.3125	769.7304	68.2756	328.1908
44	4.586	-1.5118	3.7431	7.783	-2.685	8.4724	0.1965	0.2831	0.4271	-1.9119	0.0874	0.0594	-1.1884	0.1333	-0.0776	1.6983	-0.2866	0.2186	1.0006	-0.0575	0.9786	763.8619	67.8978	328.8647
45	7.2321	-5.1395	0.1894	7.1578	1.751	4.1085	-0.7693	-0.6899	0.4041	-0.4181	0.2962	-1.0577	-0.5531	0.8137	0.164	0.8684	-0.1558	0.3002	0.9695	-0.1414	0.8054	762.3441	31.528	320.4925
46	3.5202	4.0825	-0.3068	5.0936	-1.4004	7.2149	-0.092	0.4533	-0.3429	0.0173	0.3676	-0.1113	-0.4321	0.1661	-0.2863	1.06	-0.0141	0.1616	0.6917	-0.1186	0.7951	753.2918	34.0786	320.436
47	3.0307	0.2101	-0.0268	3.248	-1.8922	3.0663	-0.0182	0.1088	-0.4658	0.0303	-0.177	-0.1585	-1.4641	0.9815	-0.1669	0.981	-0.0876	0.3704	0.9091	-0.012	0.8944	761.2419	38.5058	321.226
48	0.1632	0.6867	0.5208	3.2968	-0.0158	2.4007	-0.096	0.3119	0.3018	-0.8788	-0.1554	-0.9412	-1.5789	1.4744	0.1305	1.9708	-0.6903	0.6408	1.7335	-0.0848	1.6887	774.8681	63.8437	318.7339
49	4.6354	-0.6431	-0.545	3.2064	-3.0938	3.2151	-0.9488	0.2633	0.082	-0.1245	0.7305	-2.0495	-0.9922	1.0856	-0.3138	2.5341	-1.0241	0.8091	2.3518	0.0465	1.7984	780.2267	69.3772	316.4515

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 11 through 317 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 318 through 350 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 351 through 501 )
4	X-RAY DIFFRACTION	4	chain 'C' and (resid 11 through 57 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 58 through 79 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 80 through 146 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 147 through 195 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 196 through 275 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 276 through 317 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 318 through 350 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 351 through 404 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 405 through 501 )
13	X-RAY DIFFRACTION	13	chain 'F' and (resid 2 through 44 )
14	X-RAY DIFFRACTION	14	chain 'F' and (resid 45 through 98 )
15	X-RAY DIFFRACTION	15	chain 'F' and (resid 99 through 142 )
16	X-RAY DIFFRACTION	16	chain 'F' and (resid 143 through 153 )
17	X-RAY DIFFRACTION	17	chain 'F' and (resid 154 through 172 )
18	X-RAY DIFFRACTION	18	chain 'F' and (resid 173 through 190 )
19	X-RAY DIFFRACTION	19	chain 'F' and (resid 191 through 202 )
20	X-RAY DIFFRACTION	20	chain 'F' and (resid 203 through 221 )
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 222 through 234 )
22	X-RAY DIFFRACTION	22	chain 'G' and (resid 1 through 34 )
23	X-RAY DIFFRACTION	23	chain 'G' and (resid 35 through 88 )
24	X-RAY DIFFRACTION	24	chain 'G' and (resid 89 through 113 )
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 114 through 128 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 129 through 139 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 140 through 150 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 151 through 172 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 173 through 187 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 188 through 198 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 199 through 214 )
32	X-RAY DIFFRACTION	32	chain 'B' and (resid 11 through 274 )
33	X-RAY DIFFRACTION	33	chain 'B' and (resid 275 through 343 )
34	X-RAY DIFFRACTION	34	chain 'B' and (resid 344 through 501 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 1 through 129 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 130 through 206 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 207 through 234 )
38	X-RAY DIFFRACTION	38	chain 'L' and (resid 1 through 90 )
39	X-RAY DIFFRACTION	39	chain 'L' and (resid 91 through 128 )
40	X-RAY DIFFRACTION	40	chain 'L' and (resid 129 through 172 )
41	X-RAY DIFFRACTION	41	chain 'L' and (resid 173 through 214 )
42	X-RAY DIFFRACTION	42	chain 'Q' and (resid 1 through 127 )
43	X-RAY DIFFRACTION	43	chain 'Q' and (resid 128 through 163 )
44	X-RAY DIFFRACTION	44	chain 'Q' and (resid 164 through 234 )
45	X-RAY DIFFRACTION	45	chain 'R' and (resid 1 through 38 )
46	X-RAY DIFFRACTION	46	chain 'R' and (resid 39 through 75 )
47	X-RAY DIFFRACTION	47	chain 'R' and (resid 76 through 113 )
48	X-RAY DIFFRACTION	48	chain 'R' and (resid 114 through 172 )
49	X-RAY DIFFRACTION	49	chain 'R' and (resid 173 through 214 )

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