PDB-5tkj: Structure of vaccine-elicited diverse HIV-1 neutralizing antibody...

ID or keywords:

Entry

Database: PDB / ID: 5tkj

Title

Structure of vaccine-elicited diverse HIV-1 neutralizing antibody vFP1.01 in complex with HIV-1 fusion peptide residue 512-519

Components

HIV-1 fusion peptide residue 512-519
vFP1.01 chimeric mouse antibody heavy chain
vFP1.01 chimeric mouse antibody light chain

Keywords

IMMUNE SYSTEM /

Neutralizing /

antibody / fusion-peptide /

complex

Function / homology

Function and homology information

Synthesis and processing of ENV and VPU / evasion of host immune response / Alpha-defensins / Dectin-2 family / Binding and entry of HIV virion / positive regulation of plasma membrane raft polarization / positive regulation of receptor clustering / positive regulation of establishment of T cell polarity / virus-mediated perturbation of host defense response / host cell endosome membrane ...
Similarity search - Function

Biological species

Mus musculus (house mouse)

Human immunodeficiency virus 1

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.118 Å

Authors

Xu, K. / Liu, K. / Kwong, P.D.

Citation

Journal: Nat Med / Year: 2018
Title: Epitope-based vaccine design yields fusion peptide-directed antibodies that neutralize diverse strains of HIV-1.
Authors: Kai Xu / Priyamvada Acharya / Rui Kong / Cheng Cheng / Gwo-Yu Chuang / Kevin Liu / Mark K Louder / Sijy O'Dell / Reda Rawi / Mallika Sastry / Chen-Hsiang Shen / Baoshan Zhang / Tongqing Zhou ...
Abstract: A central goal of HIV-1 vaccine research is the elicitation of antibodies capable of neutralizing diverse primary isolates of HIV-1. Here we show that focusing the immune response to exposed N- ...

History

Deposition	Oct 6, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 4, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jun 27, 2018	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Oct 4, 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	5tkj.cif.gz	703.6 KB	Display	PDBx/mmCIF format
PDB format	pdb5tkj.ent.gz	587.4 KB	Display	PDB format
PDBx/mmJSON format	5tkj.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/tk/5tkj ftp://data.pdbj.org/pub/pdb/validation_reports/tk/5tkj	HTTPS FTP

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Related structure data

Related structure data	7459C 7460C 8420C 8421C 8422C 5tkkC 6cdeC 6cdiC 6cdmC 6cdoC 6cdpC 3bkyS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5mv4-1 1mf2-3 6bb4-2 3i9g-d 5mp3-1 1a4k-1 5jor-2 2a6k-1 6gxx-d 4uim-1 5ifj-3 1d5i-d 1nd0-4 3ifp-3 1gaf-d 3o45-2 4tuo-1 5b4m-1 5vh3-2 5b4m-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#169 - Jan 2014 HIV Envelope Glycoprotein similarity (11) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #63 - Mar 2005 T-Cell Receptor similarity (2) #62 - Feb 2005 Major Histocompatibility Complex similarity (7) #170 - Feb 2014 Broadly Neutralizing Antibodies similarity (6) #163 - Jul 2013 HIV Capsid similarity (1) #162 - Jun 2013 Dermcidin similarity (1) #252 - Dec 2020 Hepatitis C Virus Protease/Helicase similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #6 - Jun 2000 HIV-1 Protease similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#169 - Jan 2014
HIV Envelope Glycoprotein
similarity (11)
#21 - Sep 2001
Antibodies
similarity (1)
#256 - Apr 2021
SARS-CoV-2 Spike and Antibodies
similarity (1)
#63 - Mar 2005
T-Cell Receptor
similarity (2)
#62 - Feb 2005
Major Histocompatibility Complex
similarity (7)
#170 - Feb 2014
Broadly Neutralizing Antibodies
similarity (6)
#163 - Jul 2013
HIV Capsid
similarity (1)
#162 - Jun 2013
Dermcidin
similarity (1)
#252 - Dec 2020
Hepatitis C Virus Protease/Helicase
similarity (1)
#33 - Sep 2002
HIV Reverse Transcriptase
similarity (1)
#6 - Jun 2000
HIV-1 Protease
similarity (1)

Deposited unit

A: vFP1.01 chimeric mouse antibody heavy chain

B: vFP1.01 chimeric mouse antibody light chain

C: HIV-1 fusion peptide residue 512-519

D: vFP1.01 chimeric mouse antibody heavy chain

E: vFP1.01 chimeric mouse antibody light chain

F: HIV-1 fusion peptide residue 512-519

G: vFP1.01 chimeric mouse antibody heavy chain

H: vFP1.01 chimeric mouse antibody light chain

I: HIV-1 fusion peptide residue 512-519

J: vFP1.01 chimeric mouse antibody heavy chain

K: vFP1.01 chimeric mouse antibody light chain

L: HIV-1 fusion peptide residue 512-519

hetero molecules

196 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: vFP1.01 chimeric mouse antibody heavy chain

B: vFP1.01 chimeric mouse antibody light chain

C: HIV-1 fusion peptide residue 512-519

hetero molecules

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

2

D: vFP1.01 chimeric mouse antibody heavy chain

E: vFP1.01 chimeric mouse antibody light chain

F: HIV-1 fusion peptide residue 512-519

hetero molecules

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

3

G: vFP1.01 chimeric mouse antibody heavy chain

H: vFP1.01 chimeric mouse antibody light chain

I: HIV-1 fusion peptide residue 512-519

hetero molecules

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

4

J: vFP1.01 chimeric mouse antibody heavy chain

K: vFP1.01 chimeric mouse antibody light chain

L: HIV-1 fusion peptide residue 512-519

hetero molecules

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

Unit cell

Length a, b, c (Å)	76.159, 120.182, 226.182
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Antibody	vFP1.01 chimeric mouse antibody heavy chain Mass: 23927.898 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)
#2: Antibody	vFP1.01 chimeric mouse antibody light chain Mass: 24127.859 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)
#3: Protein/peptide	HIV-1 fusion peptide residue 512-519 Mass: 732.868 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Human immunodeficiency virus 1 / References: UniProt: P04578*PLUS
#4: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO₄
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1079 / 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: 2.65 Å³/Da / Density % sol: 53.62 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.6 / Details: 0.2M AmSO4, 0.1M NaoAc pH 4.6, 25% PEG 4000

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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: RAYONIX MX300-HS / Detector: CCD / Date: Jul 10, 2016

Radiation

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

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 2.12→43.539 Å / Num. obs: 118381 / % possible obs: 99.8 % / Redundancy: 7.1 % / B_iso Wilson estimate: 29.41 Å² / R_merge(I) obs: 0.093 / R_pim(I) all: 0.037 / R_rim(I) all: 0.1 / Χ²: 0.817 / Net I/av σ(I): 20.737 / Net I/σ(I): 5.4 / Num. measured all: 843512

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	CC_1/2	Diffraction-ID	% possible all
2.12-2.16	5.4	0.517	0.899	1	97.1
2.16-2.2	6.4	0.489	0.93	1	99.6
2.2-2.24	7	0.449	0.948	1	99.8
2.24-2.28	7	0.402	0.959	1	99.8
2.28-2.33	7	0.375	0.964	1	99.8
2.33-2.39	7.1	0.333	0.971	1	99.9
2.39-2.45	7	0.295	0.979	1	100
2.45-2.51	7.1	0.259	0.983	1	99.9
2.51-2.59	7.1	0.222	0.987	1	99.9
2.59-2.67	7.1	0.188	0.989	1	100
2.67-2.77	7.3	0.17	0.991	1	100
2.77-2.88	7.4	0.139	0.994	1	100
2.88-3.01	7.5	0.12	0.995	1	100
3.01-3.17	7.5	0.103	0.996	1	100
3.17-3.37	7.6	0.082	0.997	1	100
3.37-3.62	7.5	0.069	0.998	1	100
3.62-3.99	7.5	0.064	0.998	1	100
3.99-4.57	7.5	0.058	0.998	1	100
4.57-5.75	7.4	0.048	0.998	1	100
5.75-50	7	0.046	0.999	1	99.8

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Processing

Software

Name	Version	Classification
PHENIX	1.10_2155	refinement
SERGUI		data collection
HKL-2000		data scaling
PDB_EXTRACT	3.2	data extraction
HKL-2000		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3BKY

3bky

Resolution: 2.118→43.539 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 29.6 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2406	5929	5.02 %
R_work	0.1981	-	-
obs	0.2003	118174	99.64 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.118→43.539 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13412	0	35	1079	14526

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	13788
X-RAY DIFFRACTION	f_angle_d	1.007	18790
X-RAY DIFFRACTION	f_dihedral_angle_d	14.701	8142
X-RAY DIFFRACTION	f_chiral_restr	0.062	2116
X-RAY DIFFRACTION	f_plane_restr	0.008	2368

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 (%)
2.1185-2.1425	0.3138	186	0.2508	3489	X-RAY DIFFRACTION	95
2.1425-2.1677	0.2828	209	0.2325	3631	X-RAY DIFFRACTION	98
2.1677-2.1942	0.2944	199	0.238	3719	X-RAY DIFFRACTION	100
2.1942-2.2219	0.283	200	0.2353	3677	X-RAY DIFFRACTION	100
2.2219-2.2512	0.2696	192	0.226	3709	X-RAY DIFFRACTION	100
2.2512-2.282	0.2757	217	0.218	3687	X-RAY DIFFRACTION	100
2.282-2.3146	0.2417	211	0.2202	3708	X-RAY DIFFRACTION	100
2.3146-2.3492	0.2897	201	0.2319	3686	X-RAY DIFFRACTION	100
2.3492-2.3859	0.281	197	0.2227	3744	X-RAY DIFFRACTION	100
2.3859-2.425	0.2419	187	0.2161	3689	X-RAY DIFFRACTION	100
2.425-2.4668	0.2704	200	0.2194	3729	X-RAY DIFFRACTION	100
2.4668-2.5117	0.2903	177	0.2248	3742	X-RAY DIFFRACTION	100
2.5117-2.56	0.3041	203	0.2181	3723	X-RAY DIFFRACTION	100
2.56-2.6122	0.2652	187	0.2161	3740	X-RAY DIFFRACTION	100
2.6122-2.669	0.2724	184	0.2162	3742	X-RAY DIFFRACTION	100
2.669-2.7311	0.2734	198	0.2185	3759	X-RAY DIFFRACTION	100
2.7311-2.7994	0.2949	207	0.2181	3699	X-RAY DIFFRACTION	100
2.7994-2.875	0.2367	184	0.2146	3741	X-RAY DIFFRACTION	100
2.875-2.9596	0.2463	178	0.2095	3759	X-RAY DIFFRACTION	100
2.9596-3.0551	0.278	205	0.203	3752	X-RAY DIFFRACTION	100
3.0551-3.1643	0.2625	190	0.2068	3776	X-RAY DIFFRACTION	100
3.1643-3.2909	0.2355	192	0.2047	3738	X-RAY DIFFRACTION	100
3.2909-3.4406	0.2509	227	0.202	3732	X-RAY DIFFRACTION	100
3.4406-3.622	0.2363	212	0.1975	3770	X-RAY DIFFRACTION	100
3.622-3.8488	0.2139	174	0.1872	3807	X-RAY DIFFRACTION	100
3.8488-4.1457	0.2122	216	0.1761	3765	X-RAY DIFFRACTION	100
4.1457-4.5625	0.1892	191	0.151	3816	X-RAY DIFFRACTION	100
4.5625-5.2218	0.1818	191	0.1493	3855	X-RAY DIFFRACTION	100
5.2218-6.5752	0.2198	190	0.1879	3876	X-RAY DIFFRACTION	100
6.5752-43.5478	0.21	224	0.1986	3985	X-RAY DIFFRACTION	99

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	0.8128	0.8853	-0.6377	1.2614	-0.3067	1.0123	-0.0087	0.0967	0.2605	0.0875	-0.0024	0.3612	-0.2259	-0.2749	0.0098	0.2149	0.0192	-0.0245	0.2297	-0.0008	0.3608	3.5222	130.6716	66.3028
2	1.7099	0.1082	0.0702	0.0064	0.0045	0.0026	-0.0035	-0.1599	0.0421	0.2221	-0.0887	0.3661	0.119	-0.241	0.0717	0.1807	-0.0465	0.0797	0.3571	-0.0811	0.3135	-5.9662	123.2662	73.9496
3	2.5264	0.9551	-1.5012	2.2281	-1.1945	4.1263	0.0356	0.1388	-0.1274	-0.0918	0.0132	-0.0486	0.0512	-0.0838	-0.0481	0.1502	0.0062	-0.0244	0.1624	0.0131	0.1916	3.289	118.198	62.0532
4	1.2333	-0.1137	0.4358	1.7565	-0.2933	2.2477	0.1082	-0.1717	-0.1579	0.3526	-0.1328	0.0551	0.1077	-0.1202	-0.0314	0.2107	-0.0587	-0.0528	0.191	0.0304	0.1976	2.3742	114.0157	71.9968
5	2.5763	-0.6116	-0.3996	2.246	0.4219	1.6809	0.1035	-0.2665	0.0072	0.2956	-0.0973	0.1062	0.1152	-0.0206	0.0097	0.236	-0.0185	-0.0439	0.1998	0.0174	0.1891	5.7147	120.5585	73.4022
6	2.0144	0.9628	-0.1879	0.8706	-0.2048	0.3013	-0.0915	-0.095	0.1118	-0.1235	0.0075	0.0652	0.0701	0.1037	0.0654	0.1394	0.0271	-0.014	0.1876	-0.0092	0.2042	7.1107	122.5076	64.3308
7	1.018	0.3301	0.0352	2.6451	-0.6311	0.8905	0.0035	-0.0851	0.0521	0.068	0.0208	0.2051	0.0058	-0.2675	0.0005	0.1981	-0.019	-0.0248	0.2413	0.0328	0.2899	-9.3186	114.3894	66.6014
8	0.1698	-0.31	0.2615	0.7279	-0.4764	0.4328	-0.0232	0.025	0.0276	-0.0462	-0.0777	-0.0148	-0.1805	0.0157	0.0502	0.2259	-0.0085	-0.0477	0.1583	0.0158	0.2247	12.5277	136.6105	57.9566
9	0.9065	0.4502	0.5351	0.8668	0.5904	0.9847	-0.0409	0.1319	0.1279	-0.3278	0.0313	-0.0443	-0.309	0.1661	0.0397	0.379	0.053	-0.0703	0.2683	0.0368	0.2726	12.3445	141.7555	37.1214
10	0.2825	-0.1261	0.714	0.0613	-0.3252	1.8247	0.0631	-0.0146	0.0725	-0.1437	-0.1004	0.0897	-0.1435	-0.1452	0.0561	0.3836	0.0833	-0.0873	0.2247	-0.0263	0.2535	4.2213	142.3738	45.1518
11	0.7387	-0.0708	0.1332	0.5851	-0.062	1.1036	0.0184	0.1509	0.1057	-0.2461	-0.1629	-0.039	-0.1913	-0.0755	0.1215	0.3377	0.072	-0.0594	0.2317	0.0288	0.242	7.5836	137.6448	38.0783
12	1.3152	-0.0577	0.6831	1.454	0.0402	5.3632	0.0182	0.159	0.2038	-0.2959	-0.1215	0.0746	-0.5313	-0.011	0.078	0.5175	0.1081	-0.0855	0.2436	-0.0059	0.3453	6.4513	148.7287	39.7034
13	2.1781	-0.838	0.8405	2.8362	-1.7469	3.2777	-0.0233	0.0112	-0.1029	-0.0483	-0.1092	-0.1828	0.0124	0.1051	0.1115	0.2133	0.0087	0.0016	0.2037	-0.0119	0.2691	-2.0904	108.2773	45.9289
14	0.335	0.3212	-0.1934	1.4601	-0.3381	1.8304	0.0788	0.0204	-0.1216	-0.0644	-0.0688	0.1655	0.1843	-0.2383	0.0097	0.1771	-0.0303	-0.0607	0.1901	0.0157	0.3064	-8.5636	108.2508	53.8642
15	0.2508	0.0286	-0.2898	0.1549	-0.1408	0.8801	0.0638	0.0482	-0.086	-0.0461	0.0313	0.0462	0.1246	-0.0886	-0.0579	0.2233	-0.0002	-0.0803	0.1515	-0.0071	0.2387	-0.0139	113.0015	46.9431
16	1.9847	0.5734	0.4164	1.2287	0.2831	1.5852	0.1817	-0.0388	-0.0345	-0.0255	-0.1509	-0.0277	-0.1755	0.223	-0.0189	0.2217	0.004	-0.0109	0.2161	0.0202	0.2281	15.8053	132.5963	33.7889
17	0.2817	0.0744	-0.4077	1.002	-0.0243	0.7487	0.0908	0.0605	0.0377	-0.0479	-0.0806	-0.1202	-0.0694	0.1411	-0.0001	0.2346	0.0206	-0.041	0.2225	0.011	0.2465	17.6826	129.6528	32.5624
18	2.669	-0.7843	0.4607	1.7997	1.2062	1.8	-0.0861	-0.6022	-0.61	0.459	0.0164	0.2455	0.5293	-0.4078	0.0842	0.4676	-0.1043	-0.0342	0.3124	0.1033	0.344	-4.8849	104.2538	74.5692
19	0.3727	0.6224	0.1395	1.0469	0.1685	0.7658	0.0713	0.048	-0.3007	0.0863	-0.0355	-0.2602	0.1773	0.1892	0.015	0.2736	0.0545	-0.07	0.2724	-0.0216	0.4272	34.5713	105.7419	66.3897
20	1.5196	0.1261	0.0672	0.1196	-0.0162	0.1488	-0.1098	-0.1128	0.021	0.1779	-0.1155	-0.3397	-0.0232	0.2347	0.1635	0.2666	-0.0048	-0.1161	0.3549	0.0533	0.4093	44.0464	113.225	74.0414
21	1.9215	0.7258	1.3737	1.6092	0.8882	3.648	-0.0566	0.1298	-0.0631	-0.1165	-0.0079	0.0393	-0.0606	-0.029	0.0011	0.1912	0.0109	-0.0328	0.2491	-0.0436	0.2918	34.818	118.3135	62.0795
22	0.9836	-0.1006	-0.6211	1.7406	0.2571	2.1915	0.1048	0.068	-0.0824	0.2062	-0.0707	-0.0029	-0.0962	0.0337	0.0019	0.1782	-0.0344	-0.0383	0.1955	-0.005	0.2416	35.7221	122.4651	72.0325
23	2.2751	-0.6289	0.5204	1.6755	-0.2632	1.1464	0.0905	-0.1387	-0.0504	0.3466	-0.1075	-0.196	0.0224	0.0446	0.0502	0.2209	0.0053	-0.0586	0.233	0.0384	0.3336	32.3714	115.9179	73.41
24	1.7989	0.7003	0.1805	0.8498	0.1665	0.5057	0.0276	-0.0169	-0.1927	-0.0599	0.019	-0.1049	-0.0809	-0.0561	-0.0164	0.1809	0.0255	-0.0617	0.2424	-0.0215	0.2938	30.9762	113.978	64.3629
25	1.1781	0.7358	0.1568	2.8403	0.7866	0.8887	0.0272	-0.0187	-0.1044	0.1252	-0.0609	-0.1451	-0.0485	0.2847	0.035	0.1962	0.0004	-0.074	0.342	-0.0267	0.4029	47.4192	122.1023	66.6656
26	0.376	0.0547	0.0985	0.5376	0.3648	0.8561	0.1295	0.1243	-0.0893	0.0338	-0.1058	0.0197	0.2903	-0.0521	-0.0223	0.3371	0.0747	-0.035	0.2302	-0.0543	0.3338	25.7168	96.7944	45.2171
27	0.2308	-0.0263	-0.4839	0.0613	0.2779	1.8608	0.0925	-0.0524	0.0588	-0.1311	-0.1825	-0.0549	0.1072	0.1321	0.0355	0.3214	0.0961	-0.0401	0.2009	-0.0188	0.3197	33.8712	94.1455	45.1172
28	1.232	-0.0349	-0.6737	1.2583	0.4983	1.389	0.1513	0.1247	0.0508	-0.1213	-0.1469	-0.0724	0.0817	0.0275	0.0322	0.3407	0.1305	-0.0734	0.2571	-0.0257	0.2958	30.5517	98.9128	38.0307
29	0.7684	0.0307	-0.4431	0.9408	0.2846	4.6615	0.0016	0.1095	-0.2446	-0.2112	-0.1549	0.0025	0.4129	0.0018	0.1135	0.516	0.1229	-0.0221	0.2568	-0.0345	0.3701	31.6075	87.7267	39.6046
30	1.7535	-0.6909	-0.4424	2.6301	1.5927	2.7786	0.042	0.1559	0.0644	0.0262	-0.1122	0.1798	-0.0203	-0.073	0.0524	0.2633	0.0239	-0.0567	0.3287	0.0346	0.322	40.232	128.2217	46.0203
31	0.5408	0.0982	0.4746	0.6992	0.2917	1.2814	0.0626	0.1329	0.073	0.0366	-0.0455	-0.036	0.0135	0.2459	-0.0285	0.2164	0.0313	0.0138	0.2933	-0.0075	0.3341	41.5708	123.1199	50.0659
32	2.295	0.9027	-0.2537	0.5732	-0.0243	0.1027	0.1408	-0.1478	0.1949	0.0462	-0.1738	0.1137	0.032	0.0103	0.0105	0.3265	0.1007	-0.0289	0.2771	-0.0693	0.3104	24.5318	109.5238	33.6291
33	0.1994	-0.0032	0.2889	0.8298	0.3461	0.8455	0.0989	0.1775	-0.0935	-0.1576	-0.1363	0.1489	0.2794	-0.007	0.0707	0.2942	0.0455	-0.0588	0.2561	-0.0402	0.3273	20.4001	106.7987	32.3307
34	1.5852	0.2615	-1.005	0.9663	-1.3118	2.0597	-0.0238	-0.3445	0.4581	0.3272	-0.0014	-0.0313	-0.4343	0.2762	0.0309	0.4041	-0.0699	-0.0341	0.2736	-0.0023	0.3304	42.5831	132.4485	74.1216
35	0.8697	0.3467	-0.5775	0.4265	-0.748	1.5708	0.3776	-0.0811	-0.6614	0.1366	0.0098	-0.475	0.1996	0.263	-0.293	0.3972	-0.0191	-0.2494	0.3474	-0.0166	0.5995	35.6012	106.573	86.1904
36	0.3063	-0.2389	-0.1365	0.2518	-0.0287	0.338	0.2544	0.0447	-0.7821	0.155	-0.0963	-0.4193	0.4618	0.0892	-0.2557	0.4525	0.0364	-0.2259	0.271	0.0001	0.6774	30.6952	95.6338	78.5117
37	1.7198	0.2017	0.2807	0.2885	-0.7081	2.1219	0.4375	-0.1858	-0.3389	0.3334	-0.1533	-0.1039	0.2076	-0.1145	-0.111	0.3595	-0.1237	-0.1903	0.2467	0.0919	0.3066	21.3054	102.1077	84.9283
38	2.1617	0.1539	-0.1598	2.3934	0.2022	2.5212	0.3015	0.0884	-0.5509	0.0329	-0.1798	-0.2761	0.1084	-0.1874	-0.2369	0.3005	0.0005	-0.1109	0.2651	0.011	0.3484	24.9667	106.1885	79.3575
39	0.2761	0.5815	-0.1998	1.545	-0.2461	0.2283	0.348	-0.1346	-0.5258	0.0026	-0.1083	-0.2106	0.2514	-0.0922	-0.1236	0.5697	-0.0876	-0.2789	0.254	0.0988	0.4741	25.0851	99.8764	87.2075
40	0.1484	-0.124	0.3376	0.1144	-0.175	1.6843	0.212	-0.289	-0.1535	0.2665	0.1131	-0.3081	0.016	0.3213	-0.1052	0.4967	-0.1887	-0.257	0.4938	0.0355	0.4792	42.1974	117.6487	105.6484
41	0.4001	0.0209	-0.3904	0.0009	-0.0206	0.382	0.1913	-0.2232	-0.4106	0.2664	0.0384	-0.2074	0.4509	0.3883	-0.21	0.8414	-0.0652	-0.49	0.6062	0.0477	0.6872	46.1501	107.5917	111.1688
42	0.3416	-0.268	-0.0392	0.2146	-0.0342	1.3676	0.1688	-0.2241	-0.2649	0.3449	0.0948	-0.3139	0.34	0.2947	-0.106	0.7197	-0.2546	-0.4287	0.5576	0.1302	0.5162	42.8321	113.4538	115.8676
43	0.8048	-0.1476	-0.4501	0.2097	-0.2051	0.7061	0.1213	0.0851	-0.1618	0.1096	0.0953	-0.119	0.1938	0.5894	-0.2076	0.649	-0.0545	-0.4244	0.6778	-0.066	0.7783	52.075	114.2588	109.6535
44	0.302	0.0046	0.1156	0.047	0.0378	0.08	0.2321	-0.3085	-0.1558	0.5013	-0.2856	-0.1841	0.2409	-0.0883	-0.2465	0.9964	-0.4816	-0.4165	0.5899	0.1727	0.5552	16.5738	90.5015	98.6387
45	0.0511	-0.0099	0.1057	0.0023	-0.0238	0.22	0.2975	-0.3074	-0.2491	0.4197	-0.1826	-0.2056	0.3508	-0.1634	-0.1632	0.9963	-0.4996	-0.3734	0.6935	0.1902	0.4977	18.6331	92.8586	104.1893
46	0.055	-0.1133	-0.0039	0.2463	0.0308	0.3221	0.2737	-0.4469	-0.1975	0.2441	-0.004	-0.1209	0.4413	-0.2854	0.3167	0.7612	-0.5706	-0.2515	0.863	0.0724	0.4176	31.9137	118.8617	119.05
47	1.887	-1.0476	-0.8616	1.3865	-0.0045	2.3133	-0.0371	0.4579	-0.5877	-0.4654	-0.0935	0.5269	0.6711	-0.6674	0.1659	0.5737	-0.1874	-0.1927	0.4616	0.031	0.4232	12.5054	91.4117	78.4627
48	1.6344	0.3078	-0.0992	1.0452	-0.13	0.9453	0.24	-0.4419	0.407	0.1517	-0.2325	0.2777	0.1386	-0.3655	-0.0273	0.31	-0.0885	0.0114	0.3309	-0.0625	0.2807	10.5989	133.0743	84.7754
49	0.2389	-0.1235	-0.1062	0.1657	-0.097	0.2736	0.1383	-0.32	0.212	0.1626	0.1044	0.2563	-0.092	-0.2392	-0.0417	0.772	-0.6586	0.2743	1.7222	-0.151	0.5865	-7.7373	123.3971	113.3517
50	0.3691	0.0118	-0.5742	0.8936	-1.0835	2.1884	-0.145	-0.4901	0.2493	0.3395	-0.1524	-0.1405	0.1193	-0.0787	0.1845	0.5248	-0.232	0.0122	0.6441	-0.1056	0.3617	26.6644	143.284	100.1598
51	0.2794	-0.1905	-0.2621	0.4437	-0.4923	1.7436	0.0472	-0.5303	0.4103	0.3156	-0.3314	0.0664	-0.5325	-0.3566	-0.0992	0.5342	-0.1668	0.083	0.6712	-0.2659	0.5095	18.2065	145.5856	101.5647
52	0.9157	0.1297	-0.2051	0.7076	-0.0154	0.279	-0.0024	-0.1828	-0.0297	-0.1413	0.1375	0.2211	0.1504	-0.1443	0.0587	0.9014	-0.733	0.0273	1.68	-0.0709	0.6023	-0.2905	115.7409	118.5778
53	0.3247	-0.0518	0.033	0.2312	-0.0695	0.5154	0.1275	-0.2756	-0.0736	0.0487	0.0528	0.095	0.268	-0.3552	0.2316	0.901	-0.7339	0.1204	1.414	-0.0209	0.4274	9.0498	117.6393	119.2638
54	3.3603	-1.5912	1.5118	0.777	-0.6586	0.8204	-0.0011	0.5452	0.5997	-0.4276	-0.1389	-0.5108	-0.48	0.452	0.1746	0.4288	-0.1676	0.1458	0.3017	-0.0139	0.3005	25.4695	144.9695	78.2264

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 17 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 18 through 32 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 33 through 43 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 44 through 59 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 60 through 82 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 83 through 95 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 96 through 106 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 107 through 119 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 120 through 145 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 146 through 157 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 158 through 189 )
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 190 through 213 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 1 through 18 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 19 through 90 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 91 through 113 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 114 through 150 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 151 through 213 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 512 through 519 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 1 through 17 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 18 through 32 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 33 through 43 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 44 through 59 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 60 through 82 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 83 through 95 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 96 through 106 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 107 through 145 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 146 through 157 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 158 through 189 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 190 through 213 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 1 through 18 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 19 through 128 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 129 through 150 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 151 through 214 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 512 through 519 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 1 through 17 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 18 through 32 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 33 through 59 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 60 through 82 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 83 through 106 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 107 through 145 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 146 through 165 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 166 through 194 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 195 through 213 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 1 through 61 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 62 through 113 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 114 through 211 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 512 through 519 )
48	X-RAY DIFFRACTION	48	chain 'J' and (resid 1 through 119 )
49	X-RAY DIFFRACTION	49	chain 'J' and (resid 120 through 213 )
50	X-RAY DIFFRACTION	50	chain 'K' and (resid 1 through 32 )
51	X-RAY DIFFRACTION	51	chain 'K' and (resid 33 through 113 )
52	X-RAY DIFFRACTION	52	chain 'K' and (resid 114 through 139 )
53	X-RAY DIFFRACTION	53	chain 'K' and (resid 140 through 211 )
54	X-RAY DIFFRACTION	54	chain 'L' and (resid 512 through 519 )

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