PDB-4ydk: Crystal structure of broadly and potently neutralizing antibody C...

ID or keywords:

Entry

Database: PDB / ID: 4ydk

Title

Crystal structure of broadly and potently neutralizing antibody C38-VRC16.01 in complex with HIV-1 clade AE strain 93TH057 gp120

Components

Envelope glycoprotein gp160,Envelope glycoprotein gp160
HEAVY CHAIN OF ANTIBODY C38-VRC16.01
LIGHT CHAIN OF ANTIBODY C38-VRC16.01

Keywords

IMMUNE SYSTEM / Antibody / HIV-1

Function / homology

Function and homology information

positive regulation of plasma membrane raft polarization / positive regulation of receptor clustering / host cell endosome membrane / clathrin-dependent endocytosis of virus by host cell / viral protein processing / 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 ...
Similarity search - Function

Biological species

Human immunodeficiency virus 1

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.051 Å

Authors

Zhou, T. / Moquin, S. / Zheng, A. / Kwong, P.D.

Citation

Journal: Cell / Year: 2015
Title: Structural Repertoire of HIV-1-Neutralizing Antibodies Targeting the CD4 Supersite in 14 Donors.
Authors: Zhou, T. / Lynch, R.M. / Chen, L. / Acharya, P. / Wu, X. / Doria-Rose, N.A. / Joyce, M.G. / Lingwood, D. / Soto, C. / Bailer, R.T. / Ernandes, M.J. / Kong, R. / Longo, N.S. / Louder, M.K. / ...

History

Deposition	Feb 22, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 3, 2015	Provider: repository / Type: Initial release
Revision 1.1	Jun 10, 2015	Group: Database references
Revision 1.2	Jun 17, 2015	Group: Database references
Revision 1.3	Jul 29, 2020	Group: Data collection / Derived calculations ...Data collection / Derived calculations / Source and taxonomy / Structure summary Category: chem_comp / entity ...chem_comp / entity / entity_src_gen / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / pdbx_struct_oper_list / struct_conn / struct_site / struct_site_gen Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _entity_src_gen.pdbx_alt_source_flag / _pdbx_entity_nonpoly.name / _pdbx_struct_oper_list.symmetry_operation / _struct_conn.pdbx_role Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.4	Sep 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.5	Oct 16, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	4ydk_validation.pdf.gz	511.5 KB	Display	wwPDB validaton report
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Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yd/4ydk ftp://data.pdbj.org/pub/pdb/validation_reports/yd/4ydk	HTTPS FTP

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Related structure data

Related structure data	4rwyC 4rx4C 4ydiC 4ydjC 4ydlC 4ye4C 4yflC 3se9S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4om1-d 5te7-d 4lst-d 5te4-d 4olw-d 6wh9-3 4om0-d 6n6b-d 5te6-d 4jkp-d 4olz-d 3u7y-d 5f9w-2 4xvs-d 4xvt-d 3se9-d 6mft-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) #163 - Jul 2013 HIV Capsid similarity (1) #169 - Jan 2014 HIV Envelope Glycoprotein similarity (6) #170 - Feb 2014 Broadly Neutralizing Antibodies similarity (6) #62 - Feb 2005 Major Histocompatibility Complex similarity (6)

Deposited unit

G: Envelope glycoprotein gp160,Envelope glycoprotein gp160

H: HEAVY CHAIN OF ANTIBODY C38-VRC16.01

L: LIGHT CHAIN OF ANTIBODY C38-VRC16.01

hetero molecules

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

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	125.836, 109.686, 100.063
Angle α, β, γ (deg.)	90.000, 126.260, 90.000
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	G-616- HOH
2	1	H-415- HOH

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Antibody , 2 types, 2 molecules HL

#2: Antibody	HEAVY CHAIN OF ANTIBODY C38-VRC16.01 Mass: 25132.105 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Plasmid: pVRC8400 / Cell line (production host): HEK293F / Production host: Homo sapiens (human)
#3: Antibody	LIGHT CHAIN OF ANTIBODY C38-VRC16.01 Mass: 23567.072 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Plasmid: pVRC8400 / Cell line (production host): HEK293F / Production host: Homo sapiens (human)

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Protein / Sugars , 2 types, 11 molecules G

#1: Protein

Envelope glycoprotein gp160,Envelope glycoprotein gp160

Mass: 39211.434 Da / Num. of mol.: 1
Fragment: UNP residues 43-122, 201-303, 325-486,UNP residues 43-122, 201-303, 325-486,UNP residues 43-122, 201-303, 325-486
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Human immunodeficiency virus 1 / Strain: 93TH057 / Gene: env / Plasmid: pVRC8400 / Cell line (production host): HEK 293 GNTI- / Production host:

Homo sapiens (human) / References: UniProt: Q0ED31

#4: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 10
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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Non-polymers , 4 types, 483 molecules

#5: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Chemical	ChemComp-NHE / 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID / N-CYCLOHEXYLTAURINE / CHES Mass: 207.290 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₇NO₃S / Comment: pH buffer*YM
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 462 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 3.17 Å³/Da / Density % sol: 61.16 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 9.5 / Details: 7.5% PEG 8000, 0.1M CHES, pH 9.5

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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: Feb 6, 2012

Radiation

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

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 2.05→50 Å / Num. obs: 67445 / % possible obs: 98.5 % / Redundancy: 3.7 % / B_iso Wilson estimate: 34.65 Å² / R_merge(I) obs: 0.072 / R_pim(I) all: 0.043 / R_rim(I) all: 0.084 / Χ²: 1.282 / Net I/av σ(I): 22.582 / Net I/σ(I): 7.9 / Num. measured all: 252388

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2.05-2.09	3.1	0.462	3047	0.812	0.301	0.553	0.843	88.5
2.09-2.12	3.3	0.408	3133	0.848	0.259	0.486	0.871	92.4
2.12-2.16	3.5	0.37	3227	0.89	0.232	0.438	0.867	95
2.16-2.21	3.6	0.319	3310	0.914	0.197	0.376	0.918	97.1
2.21-2.26	3.7	0.327	3403	0.913	0.199	0.384	0.938	99.1
2.26-2.31	3.8	0.272	3392	0.938	0.164	0.319	0.935	99.9
2.31-2.37	3.8	0.25	3406	0.949	0.15	0.291	0.964	100
2.37-2.43	3.8	0.221	3419	0.956	0.132	0.258	0.992	100
2.43-2.5	3.9	0.191	3423	0.964	0.114	0.223	1.024	100
2.5-2.58	3.9	0.163	3395	0.974	0.097	0.191	1.09	100
2.58-2.68	3.9	0.135	3419	0.98	0.081	0.158	1.155	100
2.68-2.78	3.9	0.114	3454	0.986	0.068	0.133	1.147	100
2.78-2.91	3.9	0.098	3388	0.987	0.059	0.115	1.243	100
2.91-3.06	3.9	0.084	3424	0.99	0.05	0.098	1.318	100
3.06-3.25	3.9	0.073	3414	0.992	0.043	0.085	1.465	100
3.25-3.51	3.9	0.069	3442	0.992	0.041	0.08	1.786	99.9
3.51-3.86	3.8	0.067	3413	0.99	0.04	0.078	2.335	99.9
3.86-4.42	3.8	0.062	3435	0.993	0.037	0.072	2.535	99.6
4.42-5.56	3.9	0.05	3447	0.994	0.03	0.058	1.777	99.8
5.56-50	3.8	0.03	3454	0.998	0.018	0.035	1.034	98.5

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
PHENIX	dev_1702	refinement
HKL-2000		data reduction
SCALEPACK		data scaling
PHASER		phasing
PDB_EXTRACT	3.15	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3SE9

3se9

Resolution: 2.051→24.253 Å / SU ML: 0.21 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 21.85 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2061	3411	5.06 %	Random selection
R_work	0.166	64027	-	-
obs	0.168	67438	98.46 %	-

Solvent computation

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

Displacement parameters

B_iso max: 180.66 Å² / B_iso mean: 58.4507 Å² / B_iso min: 17.96 Å²

Refinement step

Cycle: final / Resolution: 2.051→24.253 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6067	0	485	462	7014
B_iso mean	-	-	89.93	49.85	-
Num. residues	-	-	-	-	785

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	6496
X-RAY DIFFRACTION	f_angle_d	0.754	8776
X-RAY DIFFRACTION	f_chiral_restr	0.031	990
X-RAY DIFFRACTION	f_plane_restr	0.003	1108
X-RAY DIFFRACTION	f_dihedral_angle_d	13.286	2319

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 24

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.0513-2.0806	0.2816	128	0.2401	2380	2508	87
2.0806-2.1116	0.297	106	0.2212	2445	2551	91
2.1116-2.1446	0.2645	118	0.2203	2559	2677	94
2.1446-2.1797	0.253	169	0.2028	2554	2723	96
2.1797-2.2173	0.2311	127	0.1959	2652	2779	98
2.2173-2.2576	0.2495	156	0.1962	2678	2834	99
2.2576-2.301	0.2297	119	0.191	2688	2807	100
2.301-2.3479	0.2469	150	0.1894	2696	2846	100
2.3479-2.3989	0.2335	142	0.1896	2708	2850	100
2.3989-2.4547	0.2085	134	0.1874	2740	2874	100
2.4547-2.516	0.2251	145	0.1962	2681	2826	100
2.516-2.584	0.2407	150	0.1931	2677	2827	100
2.584-2.6599	0.268	163	0.1911	2693	2856	100
2.6599-2.7456	0.2715	143	0.1805	2717	2860	100
2.7456-2.8436	0.2163	143	0.1812	2697	2840	100
2.8436-2.9573	0.2268	140	0.176	2715	2855	100
2.9573-3.0916	0.2272	170	0.1832	2687	2857	100
3.0916-3.2543	0.201	128	0.1708	2730	2858	100
3.2543-3.4576	0.2034	158	0.1721	2698	2856	100
3.4576-3.7237	0.1931	125	0.158	2714	2839	100
3.7237-4.0968	0.1846	156	0.1478	2706	2862	100
4.0968-4.6859	0.1743	155	0.1232	2706	2861	100
4.6859-5.8898	0.1538	147	0.1336	2733	2880	100
5.8898-24.255	0.1884	139	0.1587	2773	2912	100

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	0.5542	-0.4193	-0.0368	0.6526	0.0144	0.2953	0.1365	0.5188	-0.0842	-0.5763	0.0195	-0.4384	-0.2566	0.5591	-0.0043	0.6742	-0.0595	0.1258	0.7214	-0.1805	0.4563	-37.8939	19.1269	-25.2806
2	0.0604	-0.0626	0.0272	0.136	-0.0909	0.0613	0.166	0.5248	0.368	-0.4556	0.0919	-0.3768	-0.2394	0.499	0.0031	0.6848	-0.2146	0.2843	1.2554	-0.3711	0.7536	-18.2945	26.8988	-19.5492
3	0.9948	-0.2001	0.3853	0.0462	-0.0776	0.1438	0.2507	0.3529	0.6195	-0.4416	0.0497	-0.3261	-0.6273	-0.0424	-0.0185	0.5213	-0.032	0.1447	0.5235	-0.162	0.4433	-38.6325	27.0177	-15.0511
4	0.0293	0.0042	0.0267	0.016	-0.0009	0.035	0.2257	0.8051	0.4773	-0.4661	-0.0902	0.1228	-0.7079	-0.6105	-0.0003	0.4668	0.0365	0.0627	0.595	-0.0622	0.3689	-50.4947	19.6117	-14.3213
5	0.0457	-0.0271	-0.0078	0.0416	0.0325	0.033	-0.0318	0.5151	0.0331	-0.2962	0.1473	-0.1002	0.3156	0.3517	-0.0003	0.5039	0.0087	-0.0244	0.4081	-0.0203	0.3574	-57.5098	18.4017	-8.835
6	0.0374	-0.0069	0.0229	0.0072	0.0025	0.0251	-0.1094	-0.3168	1.0253	0.1579	-0.1	-0.0389	-1.0493	0.0386	-0.0004	0.5332	0.0516	-0.062	0.4428	-0.1022	0.4951	-60.1003	27.8294	-3.784
7	0.4839	-0.4794	0.0657	1.7158	-0.0439	1.3742	-0.1614	0.2427	0.3206	-0.4473	0.2629	-0.4099	-0.0163	0.6325	-0.0067	0.4913	-0.0049	0.1466	0.7058	-0.2898	0.4678	-33.6783	20.8715	-16.6084
8	0.0571	0.0136	-0.024	0.0077	-0.016	0.0587	-0.064	0.0103	-0.0266	-0.1163	0.0815	-0.1596	0.1202	0.1498	0.1308	0.7703	-0.2165	0.3994	1.1964	-0.4713	0.9028	-20.2767	22.7425	-23.8395
9	1.1065	-0.5638	0.1151	1.0233	0.2592	1.6567	0.0446	0.6349	-0.4786	0.0259	0.4018	-0.7846	0.2336	1.1872	0.0778	0.3249	0.239	0.0546	0.5953	-0.4775	0.5968	-30.1347	15.9346	-4.5012
10	0.1666	0.0032	0.3604	0.0054	-0.0077	0.8442	0.4355	-0.2623	-0.7121	0.7138	0.1382	0.1472	0.5995	-0.4121	0.0127	0.781	0.1487	-0.0379	0.4566	0.0689	0.7033	-50.6758	1.9871	4.0092
11	0.1208	0.1301	-0.2185	0.1237	-0.2098	0.3781	0.0643	-0.2014	-0.673	0.2164	0.0607	-0.564	0.5185	0.6754	0.0007	0.5824	0.4056	-0.1741	0.7777	-0.309	0.9467	-25.2459	6.7393	4.8301
12	0.2005	-0.1774	-0.0452	0.1537	0.0363	0.0105	-0.1172	-0.0379	-0.0976	0.0818	-0.034	-0.5985	0.144	0.2686	-0.4263	0.3167	0.2687	-0.052	1.0922	-0.4944	0.9628	-16.4796	21.487	7.7853
13	0.0073	0.0495	-0.0567	0.2911	-0.3476	0.4137	0.3208	0.0101	0.0037	0.36	0.0168	-0.4353	0.8471	0.5628	0.0993	0.4453	0.228	-0.1323	0.4069	-0.162	0.4411	-35.9895	19.2173	10.205
14	0.9701	-0.1982	0.7314	0.1179	-0.1352	0.549	0.1075	-0.286	-0.341	0.7848	0.3076	-0.2513	0.4357	0.1552	0.078	0.5	0.1607	-0.0688	0.2365	-0.1375	0.3968	-42.4429	13.7522	1.1313
15	0.4868	0.6088	-0.3475	1.1776	-0.3991	0.6577	0.2187	0.0426	-0.459	0.4079	-0.0981	-0.6388	0.7436	0.7597	-0.0067	0.7058	0.1983	-0.1491	0.5048	-0.0985	0.6324	-38.0457	7.4309	6.0944
16	0.3579	0.0834	-0.0303	0.0345	-0.0519	0.3281	0.0155	0.1103	-0.0686	0.1901	0.1365	0.0396	0.2947	0.1054	0	0.3866	0.0079	-0.0072	0.2763	-0.0667	0.3285	-53.6332	18.2566	-3.1337
17	0.2131	-0.1506	0.193	0.4323	0.0171	0.2463	0.6358	0.2794	-0.3528	0.2417	-0.1765	-0.1289	0.2772	0.1793	1.8237	0.6294	0.5071	-0.0524	-0.23	-0.7887	0.6357	-44.1041	1.9517	-5.7192
18	0.0578	0.1046	-0.0983	0.2334	-0.2285	0.2939	-0.0295	0.123	-0.3139	0.136	0.0265	0.0278	0.2724	0.4925	-0.0687	0.3805	0.1294	-0.0519	0.5746	-0.2785	0.544	-29.6091	20.1233	3.8421
19	0.0176	-0.0089	-0.0107	0.0074	0.0047	0.0059	0.2623	0.1604	-0.1395	0.1647	0.1168	-0.2143	0.2252	0.2319	0	1.0855	-0.1473	-0.2008	0.9641	-0.3251	1.0142	-21.0836	27.2635	18.1948
20	0.4192	-0.143	0.0202	0.8094	0.1136	0.0302	-0.1784	0.3242	0.0117	-0.2552	0.4774	-0.679	0.0249	0.919	0.0244	0.4116	0.0036	0.0645	0.6548	-0.2846	0.5619	-30.321	24.6037	-7.9994
21	0.0185	-0.0288	-0.0312	0.0496	0.1445	0.7698	0.1114	0.2554	1.1531	-0.4273	-0.0444	0.1112	-0.9969	0.1672	-0.0082	0.5224	-0.0122	0.0056	0.31	0.0158	0.4428	-50.117	48.2626	6.8047
22	0.0667	-0.0146	0.0585	0.0908	-0.027	0.0484	-0.0249	0.0869	0.1369	-0.0861	0.0281	0.3538	-0.0515	-0.5534	0	0.3031	0.0219	0.0121	0.5267	-0.125	0.4019	-68.6559	41.4839	19.2643
23	0.1975	-0.0443	0.0299	0.1107	0.0745	0.0712	0.2802	0.1532	0.9631	0.0927	-0.0178	0.2969	-0.5204	-0.3387	0.0128	0.3435	0.0649	-0.0317	0.4332	-0.0363	0.3126	-60.0134	41.9471	8.709
24	0.9002	0.346	0.5206	0.8584	-0.0976	0.3997	-0.1227	0.2289	0.0902	-0.1222	-0.0586	0.05	-0.0953	0.0398	-0	0.2981	0.0339	-0.0061	0.227	-0.0207	0.2299	-49.368	39.9862	8.5171
25	1.1937	0.1974	0.4777	0.0373	0.0851	0.1888	-0.0674	-0.6821	-0.1519	0.1977	-0.0528	0.2858	0.2711	-0.4659	-0.0092	0.3515	-0.0128	0.0012	0.2533	-0.0215	0.2521	-50.8392	36.7609	22.1253
26	0.0857	0.0441	-0.0046	0.0596	0.0217	0.0169	0.0353	0.2051	-0.128	-0.0231	-0.0262	0.0853	0.1336	-0.5969	-0	0.3117	0.0319	-0.0072	0.2219	-0.0584	0.2742	-51.4004	28.9855	8.1251
27	0.0148	0.0266	0.0006	0.0449	0.0008	0.0268	-0.0544	-0.4685	-0.4622	-0.0054	-0.1554	-0.5884	0.7274	0.4562	-0.0003	0.5212	-0.023	0.0768	0.3683	0.0084	0.3662	-56.4159	28.4619	21.839
28	0.2414	-0.0699	0.0443	0.2689	0.219	0.2157	0.0187	0.2466	-0.1021	-0.1044	-0.1188	0.1568	0.0383	-0.4335	0	0.346	-0.0069	-0.0006	0.3059	-0.0317	0.286	-59.4778	35.3314	7.8871
29	0.9963	0.3294	0.9317	1.6455	0.7017	0.8862	0.0102	0.0966	-0.1608	-0.0199	0.0455	-0.1131	0.0913	0.0976	-0	0.2652	0.0183	-0.0117	0.2068	-0.0245	0.2323	-46.7832	34.5524	11.6818
30	0.4042	0.2609	0.5926	0.6528	0.3072	0.8378	-0.0369	-0.0793	0.546	-0.0884	0.0261	0.1303	-0.0307	-0.19	0	0.2911	0.0438	-0.022	0.2771	-0.0347	0.2852	-54.7331	43.9849	17.4433
31	0.1544	-0.0402	0.093	0.101	-0.0416	0.0591	-0.0457	-0.102	0.2147	0.0629	0.029	0.1405	0.0005	0.0158	0.1954	0.3966	0.2252	-0.099	0.6553	-0.2778	0.7137	-73.2581	55.5084	32.0829
32	1.0275	1.4633	-0.0154	2.0547	0.0236	0.0081	0.441	-0.6286	0.4006	0.9462	-0.4946	-0.1499	0.0682	-0.2331	-0.0532	0.2918	0.3389	0.1494	0.7691	-0.6976	0.5799	-62.2363	62.3779	47.1923
33	0.2112	-0.2194	0.4688	0.2277	-0.486	1.0371	-0.4795	-0.1445	0.2601	0.1461	-0.3048	-0.0583	-0.12	-0.2547	-0.1233	0.379	0.1226	-0.0951	0.5035	-0.2241	0.563	-65.9807	53.9494	27.7679
34	2.7798	-0.9129	0.1332	1.2489	0.651	0.5086	-0.5034	0.4615	1.2752	-0.1633	-0.0905	0.2293	-0.7939	-0.1469	-0.1575	0.5942	0.2591	-0.2362	0.1902	-0.1979	0.8114	-57.7006	68.1836	36.6217
35	0.5484	-0.2552	-0.1176	0.4192	-0.4536	0.8404	-0.2082	-0.3282	0.7147	0.3331	-0.3068	0.7912	-0.012	-0.6317	-0.0179	0.3114	0.092	0.0092	0.499	-0.2524	0.4912	-61.4481	55.0733	38.2455
36	0.0388	0.0003	0.0093	0.0064	0.0089	0.0136	-0.01	0.0169	0.2317	0.015	-0.0637	0.0036	-0.2001	0.0478	0	0.9166	0.2285	-0.0899	0.7008	-0.3709	0.8671	-57.0085	73.7842	52.3157
37	0.0791	0.0818	-0.0303	0.0985	0.0236	0.1796	-0.0389	-0.265	0.3959	0.2922	0.019	-0.0032	-0.5764	-0.3909	0.0197	0.654	0.3271	-0.1499	0.5769	-0.3987	0.9988	-63.431	72.2575	42.4278
38	0.0174	-0.0178	-0.008	0.0235	-0.0034	0.0276	0.1446	0.4314	0.7324	-0.4479	0.0852	-0.2589	-0.5228	0.0334	-0.0001	0.5389	0.1954	-0.1837	0.7815	-0.0886	0.7085	-70.1965	60.8641	26.0529
39	0.1339	0.0626	0.0001	0.0361	0.0511	0.4603	0.0795	0.1006	0.2531	-0.0128	0.0233	0.0706	-0.0818	-0.0225	0.1829	0.5659	0.4802	-0.1788	1.1551	-0.57	1.0795	-70.3935	67.4657	36.3951
40	0.2897	-0.1918	0.1798	0.2013	-0.1846	0.1691	0.2046	-0.086	0.0143	0.1391	0.2146	0.2062	-0.0684	-0.0048	0.1867	0.6806	0.5617	0.0223	0.9474	-0.5248	0.8419	-66.9983	69.0922	51.031
41	0.3198	-0.1572	-0.0848	0.2171	-0.1659	0.3297	0.1809	-0.3953	0.0405	0.725	-0.4932	0.9042	1.0915	-0.671	0.0006	0.5315	-0.043	-0.0518	0.3586	-0.0309	0.3941	-40.7905	33.2352	30.4266
42	0.0281	0.0065	-0.0373	0.015	0.0121	0.0381	-0.1302	-0.1915	-0.1933	0.0698	-0.0651	-0.2479	0.014	0.1161	-0.0001	0.3669	-0.0182	-0.0382	0.2556	-0.0224	0.2477	-31.0678	52.5529	33.8408
43	0.1114	-0.0844	-0.0757	0.0953	0.0227	0.1041	-0.0065	0.2447	-0.6212	-0.0411	0.3063	-0.6811	0.4204	0.2831	0.0152	0.4504	0.0735	-0.093	0.27	-0.0243	0.4131	-31.4598	39.3126	30.4989
44	1.1398	0.3355	0.5108	0.106	0.15	0.2838	-0.0672	0.2959	-0.86	-0.0001	0.2767	-0.6284	1.0709	0.3468	0.0304	0.4836	0.0996	-0.1098	0.2357	-0.0458	0.3745	-35.5016	26.2272	21.6521
45	0.8521	0.7053	0.0559	0.6073	-0.0834	0.8365	-0.0935	0.1495	0.3058	0.0281	0.0708	-0.0697	-0.1171	0.0331	0	0.2966	0.0524	-0.0401	0.2661	-0.0543	0.2769	-38.9582	43.3624	19.5478
46	0.1208	0.0652	0.0005	0.0388	-0.0107	0.0404	-0.1422	0.5446	0.05	-1.0139	0.1838	-0.0552	-0.4929	0.5005	0.0004	0.4097	-0.0113	-0.0093	0.4022	-0.0267	0.3295	-31.7363	45.4554	13.4391
47	0.2545	0.0931	0.0173	0.1231	0.1081	0.3249	0.003	0.0246	-0.1753	0.7719	0.3145	-0.5438	-0.0033	0.4654	0.0001	0.3581	0.0708	-0.073	0.4113	-0.0957	0.3499	-29.5133	37.5549	23.4634
48	0.9749	0.0974	-0.0694	0.0874	0.1896	0.8463	0.0229	-0.0062	0.0252	0.1192	0.0181	-0.0327	0.0784	0.2237	-0	0.2775	0.0387	-0.0365	0.2284	-0.0383	0.261	-37.0932	42.0271	23.8483
49	0.139	0.0648	-0.069	0.047	-0.0561	0.0636	0.1272	-0.5197	-0.2263	0.3983	-0.1928	0.1172	0.0843	-0.0645	-0.0008	0.3643	-0.0238	-0.0085	0.2669	-0.0012	0.2163	-42.6856	40.4933	29.6891
50	0.0678	0.1963	0.2303	1.4222	0.1907	0.7988	0.0271	-0.0223	0.1479	0.3454	-0.2996	0.277	-0.1538	-0.7833	-0.0248	0.353	0.0599	0.0451	0.6291	-0.1992	0.3125	-53.0858	56.8522	46.3295
51	0.2452	0.1594	0.1088	1.1059	-0.306	0.4592	-0.1657	0.0715	-0.1988	0.1461	-0.1879	0.4309	0.0859	-0.9933	-0.0031	0.3359	-0.0124	0.0517	0.7523	-0.2127	0.4357	-58.7775	54.9481	46.2856
52	3.3993	1.7021	-0.8042	0.8604	-0.47	0.8988	-0.0429	-0.3063	-1.04	0.1215	-0.3489	0.0766	0.9539	-0.3023	-0.1286	0.4055	0.0797	-0.0742	0.2519	-0.1281	0.4499	-44.3294	48.7673	43.0047
53	0.3555	0.5261	-0.1964	0.7784	-0.295	0.1112	-0.1649	-0.6826	-0.4679	0.649	-0.2052	-0.0597	0.6609	-0.3775	-0.055	0.6464	-0.1412	0.16	0.9483	-0.055	0.3219	-57.6832	45.8212	53.9203
54	0.2687	-0.2245	-0.0083	0.339	0.1311	0.1027	0.1449	-0.6331	-0.6363	0.7796	-0.4622	-0.0633	0.2456	-0.3854	0.0007	0.5138	-0.1524	0.0841	0.6769	-0.0247	0.4132	-58.4686	45.37	47.2447
55	0.1571	-0.0054	-0.1114	0.0968	-0.0945	0.1876	0.0107	0.3031	0.78	-0.5095	-0.1619	0.3207	-0.4304	-0.866	0.0003	0.4884	0.107	-0.0298	0.4502	-0.0041	0.3414	-44.1248	60.1411	35.0437
56	0.4358	-0.4307	0.3353	0.7918	0.0808	0.7611	0.1298	-0.4434	0.2207	0.3207	-0.312	0.3371	0.0217	-0.6375	-0.0009	0.3573	-0.0558	0.064	0.6429	-0.1853	0.3606	-58.8296	51.9362	45.4515
57	0.0685	0.0205	0.0662	0.5106	0.0107	0.0661	0.0251	-0.0255	-0.0196	0.3646	-0.0491	0.3516	-0.1702	-0.1227	0.0205	0.5499	-0.2558	0.5007	1.4283	-0.2528	0.5211	-70.0325	48.7336	58.5792
58	0.0586	0.0565	-0.0119	0.1933	0.1869	0.2147	-0.2494	-0.8454	-0.2408	0.4525	-0.1464	0.3159	0.3157	-0.5574	0.0003	0.5313	-0.0591	0.0368	0.6117	-0.0391	0.3531	-49.3181	50.214	53.5133
59	0.1551	0.5001	-0.1287	1.6185	-0.4106	0.1049	0.1894	-0.5054	0.004	0.3831	-0.4341	0.1843	0.034	-0.7834	-0.1671	0.6103	-0.0697	0.1238	0.9863	-0.1721	0.4052	-55.232	53.1561	58.2435
60	0.0136	-0.0036	-0.0194	0.0076	0.0085	0.0289	-0.186	0.0077	0.169	0.1439	-0.1602	-0.1332	-0.3947	0.0562	-0.0001	0.8834	-0.1063	0.0498	1.429	-0.4588	1.0508	-68.3483	58.3401	60.759

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	(chain G and resid 44:81)	G	44 - 81
2	X-RAY DIFFRACTION	2	(chain G and resid 82:96)	G	82 - 96
3	X-RAY DIFFRACTION	3	(chain G and resid 97:111)	G	97 - 111
4	X-RAY DIFFRACTION	4	(chain G and resid 112:115)	G	112 - 115
5	X-RAY DIFFRACTION	5	(chain G and resid 116:120)	G	116 - 120
6	X-RAY DIFFRACTION	6	(chain G and resid 121:200)	G	121 - 200
7	X-RAY DIFFRACTION	7	(chain G and resid 201:240)	G	201 - 240
8	X-RAY DIFFRACTION	8	(chain G and resid 241:246)	G	241 - 246
9	X-RAY DIFFRACTION	9	(chain G and resid 247:300)	G	247 - 300
10	X-RAY DIFFRACTION	10	(chain G and resid 301:331)	G	301 - 331
11	X-RAY DIFFRACTION	11	(chain G and resid 332:347)	G	332 - 347
12	X-RAY DIFFRACTION	12	(chain G and resid 348:357)	G	348 - 357
13	X-RAY DIFFRACTION	13	(chain G and resid 358:372)	G	358 - 372
14	X-RAY DIFFRACTION	14	(chain G and resid 373:376)	G	373 - 376
15	X-RAY DIFFRACTION	15	(chain G and resid 377:421)	G	377 - 421
16	X-RAY DIFFRACTION	16	(chain G and resid 422:439)	G	422 - 439
17	X-RAY DIFFRACTION	17	(chain G and resid 440:448)	G	440 - 448
18	X-RAY DIFFRACTION	18	(chain G and resid 449:458)	G	449 - 458
19	X-RAY DIFFRACTION	19	(chain G and resid 459:465)	G	459 - 465
20	X-RAY DIFFRACTION	20	(chain G and resid 466:491)	G	466 - 491
21	X-RAY DIFFRACTION	21	(chain H and resid 1:7)	H	1 - 7
22	X-RAY DIFFRACTION	22	(chain H and resid 8:17)	H	8 - 17
23	X-RAY DIFFRACTION	23	(chain H and resid 18:23)	H	18 - 23
24	X-RAY DIFFRACTION	24	(chain H and resid 24:41)	H	24 - 41
25	X-RAY DIFFRACTION	25	(chain H and resid 42:49)	H	42 - 49
26	X-RAY DIFFRACTION	26	(chain H and resid 50:60)	H	50 - 60
27	X-RAY DIFFRACTION	27	(chain H and resid 61:64)	H	61 - 64
28	X-RAY DIFFRACTION	28	(chain H and resid 65:82C)	H	65 - 82
29	X-RAY DIFFRACTION	29	(chain H and resid 83:100J)	H	83 - 100
30	X-RAY DIFFRACTION	30	(chain H and resid 100K:115)	H	100
31	X-RAY DIFFRACTION	31	(chain H and resid 116:120)	H	116 - 120
32	X-RAY DIFFRACTION	32	(chain H and resid 121:145)	H	121 - 145
33	X-RAY DIFFRACTION	33	(chain H and resid 146:150)	H	146 - 150
34	X-RAY DIFFRACTION	34	(chain H and resid 151:165)	H	151 - 165
35	X-RAY DIFFRACTION	35	(chain H and resid 166:185)	H	166 - 185
36	X-RAY DIFFRACTION	36	(chain H and resid 186:189)	H	186 - 189
37	X-RAY DIFFRACTION	37	(chain H and resid 190:198)	H	190 - 198
38	X-RAY DIFFRACTION	38	(chain H and resid 199:204)	H	199 - 204
39	X-RAY DIFFRACTION	39	(chain H and resid 205:210)	H	205 - 210
40	X-RAY DIFFRACTION	40	(chain H and resid 211:214)	H	211 - 214
41	X-RAY DIFFRACTION	41	(chain L and resid 1:10)	L	1 - 10
42	X-RAY DIFFRACTION	42	(chain L and resid 11:17)	L	11 - 17
43	X-RAY DIFFRACTION	43	(chain L and resid 18:24)	L	18 - 24
44	X-RAY DIFFRACTION	44	(chain L and resid 25:32)	L	25 - 32
45	X-RAY DIFFRACTION	45	(chain L and resid 33:52)	L	33 - 52
46	X-RAY DIFFRACTION	46	(chain L and resid 53:59)	L	53 - 59
47	X-RAY DIFFRACTION	47	(chain L and resid 60:71)	L	60 - 71
48	X-RAY DIFFRACTION	48	(chain L and resid 72:97)	L	72 - 97
49	X-RAY DIFFRACTION	49	(chain L and resid 98:103)	L	98 - 103
50	X-RAY DIFFRACTION	50	(chain L and resid 104:125)	L	104 - 125
51	X-RAY DIFFRACTION	51	(chain L and resid 126:140)	L	126 - 140
52	X-RAY DIFFRACTION	52	(chain L and resid 141:144)	L	141 - 144
53	X-RAY DIFFRACTION	53	(chain L and resid 145:151)	L	145 - 151
54	X-RAY DIFFRACTION	54	(chain L and resid 152:164)	L	152 - 164
55	X-RAY DIFFRACTION	55	(chain L and resid 165:169)	L	165 - 169
56	X-RAY DIFFRACTION	56	(chain L and resid 170:185)	L	170 - 185
57	X-RAY DIFFRACTION	57	(chain L and resid 186:191)	L	186 - 191
58	X-RAY DIFFRACTION	58	(chain L and resid 192:202)	L	192 - 202
59	X-RAY DIFFRACTION	59	(chain L and resid 203:210)	L	203 - 210
60	X-RAY DIFFRACTION	60	(chain L and resid 211:214)	L	211 - 214

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