PDB-8t1g: The crystal structure of hemagglutinin form a h7n9 influenza viru...

ID or keywords:

Entry

Database: PDB / ID: 8t1g

Title

The crystal structure of hemagglutinin form a h7n9 influenza virus (a/shanghai/1/2013) in complex with antibody 1E11

Components

(Hemagglutinin ...) x 2
1E11 Fab Heavy chain
1E11 Fab Light chain

Keywords

IMMUNE SYSTEM/VIRAL PROTEIN / hemagglutinin / influenza / virus / antibody / H7N9 / IMMUNE SYSTEM / IMMUNE SYSTEM-VIRAL PROTEIN complex

Function / homology

Function and homology information

viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / 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 /

MOLECULAR REPLACEMENT / Resolution: 3.5 Å

Authors

Zhou, T. / Kwong, P.D.

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: The crystal structure of hemagglutinin form a h7n9 influenza virus (a/shanghai/1/2013) in complex with antibody 1E11
Authors: Zhou, T. / Kwong, P.D.

History

Deposition	Jun 2, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 29, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8t1g.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb8t1g.ent.gz	968 KB	Display	PDB format
PDBx/mmJSON format	8t1g.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8t1g_validation.pdf.gz	2 MB	Display	wwPDB validaton report
Full document	8t1g_full_validation.pdf.gz	2.1 MB	Display
Data in XML	8t1g_validation.xml.gz	101.3 KB	Display
Data in CIF	8t1g_validation.cif.gz	136.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/t1/8t1g ftp://data.pdbj.org/pub/pdb/validation_reports/t1/8t1g	HTTPS FTP

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Related structure data

Similar structure data	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 (6) #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 (6)
#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 HA1

B: Hemagglutinin HA2

C: Hemagglutinin HA1

D: Hemagglutinin HA2

E: Hemagglutinin HA1

F: Hemagglutinin HA2

G: 1E11 Fab Heavy chain

H: 1E11 Fab Heavy chain

I: 1E11 Fab Light chain

J: 1E11 Fab Heavy chain

K: 1E11 Fab Light chain

L: 1E11 Fab Light chain

hetero molecules

329 kDa, 12 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)	303.277, 303.277, 153.461
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	94
Space group name H-M	P4₂2₁2

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Hemagglutinin ... , 2 types, 6 molecules ACEBDF

#1: Protein	Hemagglutinin HA1 Mass: 34993.559 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Influenza A virus / Strain: H7N9 (A/shanghai/1/2013) / Gene: HA / Cell (production host): HEK 293F / Production host: Homo sapiens (human) / References: UniProt: A0A8E4VRS4
#2: Protein	Hemagglutinin HA2 Mass: 24095.545 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Influenza A virus / Strain: H7N9 (A/shanghai/1/2013) / Gene: HA / Cell (production host): HEK 293F / Production host: Homo sapiens (human) / References: UniProt: A0A8E4VRS4

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Antibody , 2 types, 6 molecules GHJIKL

#3: Antibody	1E11 Fab Heavy chain Mass: 24538.465 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Cell (production host): HEK 293F / Production host: Homo sapiens (human)
#4: Antibody	1E11 Fab Light chain Mass: 24162.018 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Cell (production host): HEK 293F / Production host: Homo sapiens (human)

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Sugars , 4 types, 12 molecules

#5: Polysaccharide

beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...

Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1	WURCS	PDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}	LINUCS	PDB-CARE

#6: Polysaccharide

alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...

Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1	WURCS	PDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}	LINUCS	PDB-CARE

#7: Polysaccharide

alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...

Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c6-d1	WURCS	PDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{}}}}	LINUCS	PDB-CARE

#9: 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.: 6
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 , 1 types, 3 molecules

#8: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ca

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Details

Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 5.46 Å³/Da / Density % sol: 77.46 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 / Details: 0.1 M HEPES (pH 7.5), 1.08 M sodium citrate

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 22-ID / Wavelength: 1 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Mar 5, 2020

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: 89938 / % possible obs: 99.9 % / Redundancy: 9.7 % / CC_1/2: 0.992 / CC star: 0.998 / R_merge(I) obs: 0.183 / R_pim(I) all: 0.062 / R_rim(I) all: 0.194 / Χ²: 0.596 / Net I/σ(I): 3.3 / Num. measured all: 868574

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	CC star	R_pim(I) all	R_rim(I) all	Χ²	% possible all
3.5-3.56	9.6	1.641	4457	0.614	0.872	0.556	1.735	0.405	100
3.56-3.63	9.4	1.35	4409	0.715	0.913	0.463	1.429	0.412	100
3.63-3.69	8.5	1.141	4455	0.73	0.919	0.409	1.215	0.508	100
3.69-3.77	8.7	0.955	4426	0.796	0.942	0.338	1.016	0.417	99.9
3.77-3.85	10.2	0.836	4448	0.867	0.964	0.274	0.88	0.425	100
3.85-3.94	10	0.762	4464	0.864	0.963	0.253	0.804	0.517	100
3.94-4.04	10.3	0.591	4454	0.931	0.982	0.193	0.622	0.44	100
4.04-4.15	10.3	0.473	4443	0.947	0.986	0.154	0.498	0.467	100
4.15-4.27	10.2	0.372	4461	0.962	0.99	0.122	0.392	0.495	100
4.27-4.41	10.1	0.298	4454	0.974	0.993	0.098	0.314	0.536	100
4.41-4.57	10	0.245	4458	0.981	0.995	0.081	0.258	0.581	100
4.57-4.75	9.9	0.219	4484	0.985	0.996	0.073	0.232	0.588	100
4.75-4.97	9.7	0.206	4492	0.985	0.996	0.069	0.218	0.62	100
4.97-5.23	9.4	0.176	4501	0.989	0.997	0.06	0.186	0.644	100
5.23-5.55	8.3	0.162	4478	0.987	0.997	0.059	0.173	0.648	99.8
5.55-5.98	10.1	0.156	4524	0.992	0.998	0.052	0.165	0.62	100
5.98-6.58	10.3	0.131	4536	0.993	0.998	0.043	0.138	0.647	100
6.58-7.53	10.1	0.1	4568	0.995	0.999	0.033	0.105	0.713	99.9
7.53-9.48	9.6	0.063	4621	0.998	0.999	0.021	0.067	0.95	99.9
9.48-50	8.6	0.051	4805	0.998	0.999	0.018	0.054	1.315	99.4

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
SCALEPACK		data scaling
HKL-2000		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.5→45.77 Å / SU ML: 0.4 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 19.89 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2152	1978	2.23 %
R_work	0.1817	-	-
obs	0.1824	88663	98.59 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3.5→45.77 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22458	0	354	0	22812

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	23281
X-RAY DIFFRACTION	f_angle_d	0.657	31565
X-RAY DIFFRACTION	f_dihedral_angle_d	18.498	3349
X-RAY DIFFRACTION	f_chiral_restr	0.044	3564
X-RAY DIFFRACTION	f_plane_restr	0.006	4074

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 (%)
3.5-3.59	0.2812	138	0.2895	5956	X-RAY DIFFRACTION	96
3.59-3.69	0.2796	140	0.2681	6025	X-RAY DIFFRACTION	97
3.69-3.8	0.2783	138	0.2588	6033	X-RAY DIFFRACTION	97
3.8-3.92	0.3091	139	0.2538	6070	X-RAY DIFFRACTION	98
3.92-4.06	0.2776	139	0.2305	6134	X-RAY DIFFRACTION	98
4.06-4.22	0.2397	141	0.1987	6126	X-RAY DIFFRACTION	99
4.22-4.41	0.1994	138	0.1755	6177	X-RAY DIFFRACTION	99
4.41-4.65	0.2327	142	0.168	6205	X-RAY DIFFRACTION	99
4.65-4.94	0.16	141	0.1571	6204	X-RAY DIFFRACTION	99
4.94-5.32	0.1885	142	0.154	6259	X-RAY DIFFRACTION	99
5.32-5.85	0.1955	144	0.1673	6256	X-RAY DIFFRACTION	99
5.85-6.69	0.2302	140	0.1792	6284	X-RAY DIFFRACTION	99
6.69-8.43	0.1957	146	0.1726	6358	X-RAY DIFFRACTION	99
8.43-45.77	0.1913	150	0.1493	6598	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	0.2715	0.7723	-0.5657	0.7121	0.007	0.8478	-0.2139	-0.1314	-0.0944	0.5171	0.1468	-0.1087	0.2906	0.3422	0.0002	1.1364	0.0654	-0.0532	0.9718	-0.0994	0.9229	-102.5942	-14.2992	-9.0895
2	0.3783	-0.1908	0.2725	0.0708	-0.1673	0.1636	1.3256	-0.7064	-0.3843	0.5333	-0.8141	-0.4424	-0.1694	-0.4385	-0	1.308	-0.0019	0.0114	1.1407	-0.0993	1.1718	-137.8061	-24.8512	12.0486
3	0.5616	0.2432	0.7608	0.6526	0.8624	1.3621	0.2454	-0.2475	-0.046	0.0571	0.0205	-0.0957	-0.2439	0.3297	-0.0001	1.1457	-0.0078	0.1428	0.9168	-0.118	1.0923	-126.7036	-21.2196	7.2004
4	0.5305	-0.5806	0.3392	0.5033	-0.3714	0.2397	-0.6195	0.0676	-1.0224	0.7195	0.6413	-1.4199	-0.0763	0.0172	0.002	1.4772	-0.0837	0.0367	1.2325	-0.1993	1.2266	-122.8487	-19.2845	14.9897
5	0.8343	-0.4257	1.1551	1.9065	-1.1038	2.3584	0.0583	0.1471	-0.1425	-0.0515	0.1409	0.0319	0.1394	0.1296	-0	0.9305	0.0033	-0.0023	1.092	-0.0347	1.0314	-101.3042	15.7329	-75.6728
6	1.5469	-0.2119	1.3751	1.3572	-0.4818	1.4348	-0.0876	0.3676	-0.1041	-0.2011	-0.1543	-0.4038	0.2001	0.4514	-0.0001	1.0209	-0.0658	0.1725	1.2899	0.0198	1.0806	-94.1389	39.1547	-104.2179
7	1.043	-1.0374	-0.0982	0.7628	-0.6205	1.1257	-0.009	-0.0729	0.2488	0.0844	0.0744	-0.2802	-0.1146	0.3512	0	0.9692	0.1426	-0.034	1.2528	-0.1861	1.0799	-45.1245	-25.076	-52.2493
8	0.9409	0.9676	0.6514	1.3531	0.2648	0.7456	-0.2703	-0.2566	0.2233	-0.2498	0.2119	-0.5636	-0.1459	-0.0636	0	1.0259	0.231	0.0128	1.2283	-0.0643	1.0994	-29.4034	-52.5017	-60.4271
9	0.448	0.3112	-0.1914	0.1972	-0.188	0.4278	0.8218	0.7204	0.3165	0.0062	-1.6666	-0.8034	-0.1003	-0.9731	0.0003	1.3211	0.1902	0.1108	1.4827	-0.0444	1.4254	-19.9964	-52.9666	-59.9723
10	1.0164	-0.8514	-0.4478	0.8139	-0.1905	0.4758	-0.043	0.1035	-0.1249	-0.0234	-0.183	0.3459	0.1204	-0.0598	-0.0002	1.0735	0.0557	-0.0075	1.1412	-0.1719	1.0738	-65.2442	-35.5398	-60.576
11	0.4678	0.7309	0.1252	1.1612	0.0539	0.7409	-0.2464	-0.0279	0.0777	-0.2087	0.0619	-0.2624	-0.0982	-0.0808	-0	0.9575	0.1673	0.0018	1.0909	-0.228	1.0803	-58.0642	-33.4694	-67.4987
12	1.6827	0.1864	0.4759	0.8755	-0.851	1.1683	-0.0795	0.1223	-0.2522	-0.0023	-0.1265	0.3302	0.0924	-0.2331	-0.0005	0.9329	0.0655	0.0566	1.095	-0.1777	0.9252	-58.2166	-41.0844	-63.6645
13	0.2618	-0.4976	0.1542	1.2584	0.186	1.1568	-0.1612	-0.4137	0.1919	0.5094	-0.115	-0.0467	0.6681	-0.0636	-0.0001	1.1075	0.1756	0.0957	1.1813	0.0814	1.1065	-34.9752	-63.4167	-57.3423
14	1.2425	0.1495	-0.9109	0.1766	0.2766	1.0381	-0.4685	-0.7222	0.1088	0.4813	0.2979	-0.1443	0.159	-0.1686	-0.0001	1.3015	0.2631	0.1471	1.0617	0.0246	1.0283	-37.3346	-64.5962	-55.134
15	0.4213	0.2518	-0.6143	0.3213	-0.5072	0.921	-0.1461	1.0099	0.1473	-0.0777	0.2589	0.1715	0.5286	0.5303	-0.0003	1.3867	0.302	0.2325	1.3114	-0.0451	1.5005	-35.0912	-72.4752	-62.2289
16	3.2656	0.7646	-1.3742	0.4842	-0.5764	1.4214	-0.043	0.1986	-0.1704	-0.1613	0.081	0.0151	0.161	-0.0203	0.0001	1.0531	-0.0015	0.0059	0.9808	-0.0913	0.9529	-112.72	-25.0227	-22.5421
17	1.3218	0.8811	-0.6237	0.5913	-0.4203	1.1085	0.2657	0.0023	0.5063	-0.0836	0.0672	0.3287	-0.3381	-0.1214	0.0001	1.0613	0.0256	0.0789	0.9678	0.0044	1.1188	-140.439	-17.7471	1.7854
18	1.0619	-0.0435	0.7361	-0.0947	0.8583	1.2641	-0.1121	0.2649	0.1565	-0.2552	0.0662	0.0516	-0.0926	0.2551	-0.0001	1.0983	0.0188	0.0173	1.2845	-0.0659	1.0815	-76.3886	-15.6066	-68.4996
19	0.5224	0.1969	0.4162	0.6952	0.7842	0.6985	-0.0675	0.4536	0.1014	0.0199	0.3883	-0.1283	0.0621	0.3413	0	1.0888	0.095	-0.0389	1.1957	-0.1893	1.0643	-95.5879	-44.2347	-86.6279
20	0.7006	-0.502	1.011	2.6071	-1.418	1.1123	0.02	0.2621	-0.6447	0.0629	0.2573	0.2699	0.2251	0.1363	0.0002	1.1741	-0.0019	-0.0135	1.2735	-0.2479	1.2582	-103.958	-58.6858	-90.9448
21	0.1644	-0.0138	0.1114	0.1737	-0.0639	0.0389	-0.6691	-0.0109	-0.9515	-0.2246	-0.4337	0.0869	0.5394	1.173	-0.0011	1.3642	0.1161	-0.2622	1.6637	-0.193	1.4713	-118.0539	-54.7559	-100.7588
22	0.749	0.5041	-0.3077	1.1299	0.483	0.5514	-0.0803	0.2362	-0.0851	0.5291	0.2357	0.4952	-0.1955	0.3828	0.0004	1.2458	0.1311	-0.11	1.249	-0.0595	1.2245	-111.254	-51.9543	-86.3839
23	0.6203	0.3516	0.4135	-0.1159	0.1955	-0.1818	0.145	0.3666	-0.0234	0.5562	0.0625	0.0636	0.322	0.3838	0.0001	1.2043	0.2129	-0.1518	1.2156	-0.2119	1.2985	-91.2231	-45.8507	-82.5593
24	0.5353	-0.6589	-0.1295	0.6783	0.1357	-0.0772	0.0588	0.4592	0.0553	-0.0839	0.0283	0.2565	-0.071	-0.0795	-0	0.8758	0.0412	-0.0145	1.0756	-0.1315	0.8438	-82.1787	-18.5668	-69.2755
25	0.1684	0.1394	0.0696	0.118	0.064	0.1133	-0.707	0.1874	-0.5659	-0.4343	-0.7863	0.1909	0.0136	0.4277	0.0086	2.8831	-0.0091	0.4119	1.4729	-0.3995	1.8701	-61.8959	15.3822	-58.1151
26	0.8368	-0.9366	0.4224	1.0827	-0.3661	0.0657	0.246	0.0254	0.0906	0.2792	-0.1677	-0.1754	-0.0641	-0.0257	-0	0.9601	0.0288	0.0405	1.1832	-0.1701	1.075	-62.0102	-3.2454	-51.2704
27	0.1295	0.0145	-0.0057	0.1932	-0.3002	0.3443	-0.146	-0.4536	-0.2714	1.1961	1.0338	-0.0742	0.1304	-0.3177	-0.0008	1.1706	0.0807	-0.0493	1.3433	-0.1221	1.4101	-86.5911	-31.2568	-65.468
28	0.1399	-0.0537	-0.0373	0.1647	0.2358	0.2848	0.4177	1.2015	0.929	-0.7829	0.0587	0.7769	0.2139	-1.1906	0.0036	1.0479	0.1494	-0.0756	1.2928	-0.3441	0.9443	-100.5607	-31.544	-82.1049
29	0.9929	0.6457	0.0359	0.783	0.1772	-0.2995	0.1409	-0.0403	0.1202	-0.1661	0.1353	-0.2911	-0.1318	-0.2047	-0.0001	0.8713	0.0645	-0.0198	0.9659	-0.2302	0.9717	-84.7889	-12.0561	-56.8029
30	1.0362	0.9121	-0.0532	0.8341	0.0315	0.1144	0.0423	0.0725	-0.1668	0.03	-0.0153	-0.3585	-0.2954	0.7985	-0	1.1842	-0.069	-0.0802	1.3905	-0.2616	1.3664	-53.9429	8.6992	-33.0404
31	-0.0067	-0.152	0.1163	0.3488	-0.2937	0.0934	0.7761	-0.7605	0.2481	0.5052	-0.9811	-0.2688	0.9282	-0.1737	-0	1.5491	-0.1324	-0.1502	1.9941	-0.4203	1.7277	-42.1406	24.534	-8.1893
32	0.556	0.4723	0.6962	1.3531	0.6821	0.2906	0.08	-0.0082	-0.0546	0.2231	0.0295	0.2547	0.0525	0.0035	-0	1.0064	-0.0256	0.101	1.1728	-0.1321	1.078	-103.5923	1.4358	-51.3972
33	1.4532	0.1587	-1.0623	0.7538	-0.8134	0.9625	-0.1345	0.2154	0.1512	-0.2665	0.1106	0.3163	-0.1613	-0.1467	0	0.998	0.101	-0.168	1.2344	0.0218	1.1271	-124.5285	-20.2678	-87.2084
34	0.8198	1.0421	-0.3446	0.9773	-0.6519	1.8162	-0.2653	0.5627	0.0813	-0.6026	0.175	0.2833	0.2877	-0.2497	0.0001	1.1959	0.0323	-0.1815	1.2037	-0.1036	1.1086	-128.5602	-28.9332	-96.6857
35	0.1256	0.1864	-0.0087	0.1482	0.1474	0.4229	0.4289	-0.6754	0.2571	-0.7441	-0.0153	-0.0092	0.458	-0.0621	0.0007	1.467	-0.094	-0.1394	1.2866	0.0145	1.2749	-127.861	-40.4474	-93.3435
36	0.4026	0.0034	0.4039	1.691	0.1254	0.2411	-0.2093	-0.0189	0.4326	-0.8057	0.1727	0.7306	0.7027	0.1979	-0.0001	1.2181	0.0287	-0.0383	1.229	-0.0922	1.1552	-125.8851	-33.1786	-90.7949
37	0.1633	-0.4707	-0.2279	0.4377	0.5192	0.2586	0.0918	0.4778	0.4252	-0.2045	0.1558	0.1469	-0.0848	0.2619	-0	1.1209	-0.0314	-0.0696	1.1557	-0.0567	1.1973	-116.4792	-8.462	-77.0334
38	-0.4867	-0.0994	0.3948	0.4816	0.3281	1.269	0.1054	0.2516	0.1378	0.2105	0.1116	0.329	0.4317	0.1453	0.0001	0.8069	0.0653	0.0545	0.9405	-0.1326	0.9812	-104.1546	-4.1594	-52.5391
39	0.0747	-0.0192	0.0918	0.0422	-0.0183	0.0979	0.6544	0.2232	0.2591	0.9303	-0.1373	-0.9036	0.4812	-0.2507	-0.0014	1.8121	-0.1193	0.1471	1.434	-0.2173	1.1975	-88.04	14.8279	-26.7494
40	0.4548	1.3032	-0.9954	1.2861	-1.084	0.9364	-0.1649	-0.1821	0.0922	-0.0108	0.3147	-0.1728	-0.3626	0.108	0.0002	0.8782	0.1003	-0.0114	1.0669	-0.1286	1.0577	-88.599	14.2808	-43.7548
41	0.2548	0.0658	-0.3425	0.1123	-0.0953	0.334	0.5058	-0.2682	-0.9086	-0.4732	-1.137	-1.2203	-0.3191	-0.2627	-0.0006	1.2198	0.0239	0.0717	1.1664	-0.0117	1.2155	-102.884	-10.3013	-69.8627
42	0.114	-0.092	-0.1114	0.3983	0.063	0.2029	0.0438	0.1181	-0.5033	0.7486	-0.2824	1.9692	0.7178	-0.6487	-0.0008	1.1289	0.0518	-0.3081	1.2084	-0.0262	1.3144	-119.7092	-24.1156	-70.043
43	-0.0982	0.2911	-0.4396	0.6922	0.6436	0.8446	0.1597	-0.3112	-0.1964	0.3948	-0.1451	-0.1549	-0.0795	-0.1889	-0.0001	0.9208	0.0874	-0.1383	0.9793	-0.0946	0.882	-93.7284	-8.2042	-50.4946
44	1.3562	0.1741	0.826	0.042	0.3849	1.0751	0.0665	-0.0763	0.5833	0.1954	-0.0924	-0.0831	-0.2337	-0.1566	-0	1.2899	-0.0781	-0.0093	1.3244	-0.2826	1.2502	-70.0398	22.1354	-30.174
45	0.0091	-0.0782	-0.0159	-0.0329	0.026	-0.0142	0.0325	0.6142	0.131	-0.1357	0.3954	-0.2985	-0.3216	0.1784	0.0001	1.4633	-0.1991	-0.2385	1.4399	-0.0501	1.6184	-45.5032	34.1359	-13.9684
46	0.0648	0.8579	0.2476	1.0097	0.1238	0.493	0.1423	0.0869	0.0324	0.2217	-0.0219	-0.0315	0.2703	0.1299	-0.0001	1.1263	0.1021	-0.0269	1.1556	-0.1877	1.2238	-91.0459	-29.3908	-38.564
47	1.0454	-1.1067	-0.4802	1.3023	0.6904	1.4227	0.2913	-0.2128	-0.1204	0.0285	-0.2541	0.0261	0.4193	-0.4598	-0	1.1323	-0.0965	-0.062	1.1561	-0.0414	1.1571	-126.2137	-50.1698	-59.6944
48	0.8547	-0.0665	-1.0281	0.1415	-0.0744	0.9053	0.6159	0.0567	-0.1505	-0.0652	-0.6577	-0.7764	0.1717	-1.1975	-0.0004	1.1301	0.0297	-0.2115	1.6097	-0.3012	1.5687	-139.3045	-48.1585	-71.216
49	0.4126	-0.2072	0.2963	0.1361	-0.2699	0.3587	0.2236	0.3557	-0.0938	0.2726	-0.5799	0.8519	0.0439	-0.5802	-0.0002	1.0888	-0.1164	-0.0605	1.3544	-0.2702	1.3074	-129.0663	-55.8787	-74.9125
50	0.3299	0.2142	0.0084	0.0933	-0.0309	0.0392	0.2666	0.8989	0.2696	0.0417	-0.0835	0.1281	0.0358	-0.2405	-0	1.1519	0.0901	-0.0279	1.5682	-0.0887	1.3313	-128.8872	-47.5111	-79.2328
51	0.2647	0.3056	-0.8276	0.0575	-0.4872	2.1513	0.101	0.4645	0.0651	0.2571	0.2199	-0.17	0.3719	-0.9709	-0.0002	1.131	0.0161	-0.0715	1.3359	-0.1398	1.3388	-129.2204	-48.1623	-70.3477
52	0.3593	0.0488	0.3624	-0.0931	-0.1168	0.8716	-0.1234	-0.1853	0.0524	0.3628	0.2583	0.0438	0.0903	-0.1254	0	1.0298	-0.0173	0.0214	1.0478	-0.1707	1.0548	-115.7756	-40.1942	-47.4355
53	0.2275	0.3359	-0.1058	0.4067	-0.2683	0.1168	-0.093	0.6943	0.1576	0.3583	-0.0788	0.4557	0.0632	0.5243	0.0004	1.0892	0.041	-0.0953	0.8096	-0.1411	1.0649	-101.0331	-33.9427	-47.0213
54	0.6222	0.1436	-0.7338	-0.1591	-0.2814	1.3675	0.1676	0.545	-0.2458	0.2196	-0.0464	-0.0752	0.9457	0.2354	0.0001	0.8784	0.0777	-0.0786	0.9851	-0.1511	0.8438	-85.9364	-25.6792	-42.1774
55	0.099	0.044	0.2903	0.0206	0.1145	0.8399	-0.3974	0.2714	-0.0384	-0.3521	-0.1794	-0.1349	0.381	-0.4577	-0.0013	1.8332	0.0545	0.0255	1.7242	0.1922	1.8794	-62.0697	-19.7432	-23.2262
56	0.5339	-0.0947	-0.1393	-0.0669	0.0054	0.0047	-0.0588	-0.2733	0.0947	0.0521	-0.1692	-0.2633	0.1695	0.0387	-0.0001	1.0693	0.0441	-0.0883	1.1098	-0.091	1.0558	-78.7764	-12.3682	-24.8446
57	0.7006	-0.3816	0.1167	0.4542	-0.5396	0.7692	-0.1075	0.3198	-0.315	-0.1095	0.2369	0.1783	-0.1821	0.1253	0.0001	1.1697	0.0519	0.0238	1.2603	-0.1365	1.111	-107.5635	-34.6718	-55.4797
58	0.9167	-0.0022	1.474	-0.3812	0.1212	1.0717	0.2609	-0.1962	-0.0889	0.0603	-0.1711	-0.0793	0.322	0.1382	0.0004	0.8522	-0.0936	0.04	1.1346	-0.1567	0.9649	-87.7811	-17.6434	-46.9629
59	0.9342	0.2138	0.6228	1.5214	-0.5879	0.6319	0.0296	-0.3122	0.0288	0.9796	0.055	-0.3408	-0.1294	-0.3815	0.0002	1.1897	0.001	-0.1634	1.384	-0.2725	1.1866	-67.0155	6.3342	-16.7662
60	0.0385	-0.1185	0.1075	0.296	-0.0769	-0.0322	-0.1135	-0.8022	0.3913	-0.0996	-0.3693	0.7719	-0.0083	-0.9119	-0.0002	1.7486	-0.1289	-0.046	1.485	-0.254	1.4699	-51.2771	30.4442	-4.3394
61	0.2236	-0.1749	-0.2976	0.3939	0.0484	0.3396	-0.6007	0.5892	0.8543	0.3971	0.2589	-0.4453	-0.282	-0.0867	0.0001	1.2777	-0.1079	-0.0226	1.1036	0.0487	1.5022	-89.9083	38.1045	-66.0682
62	0.1913	-0.5788	0.2687	0.9945	-0.4199	0.4237	-0.1168	-0.0028	0.0054	0.2711	0.1477	-0.1091	0.1063	0.4372	-0.0001	0.9736	0.0237	0.0146	1.1807	-0.0652	1.0779	-87.814	26.6271	-62.0778
63	0.4015	-0.6396	-0.1744	0.6579	-1.2862	0.2867	-0.065	-0.0533	0.4197	0.3786	-0.0696	0.3621	-0.4167	0.028	-0.0001	1.0193	-0.0814	0.0591	1.0978	-0.0918	1.179	-90.199	30.8871	-64.6326
64	0.1373	-0.4159	-0.2779	0.601	0.7364	0.4994	-0.6979	-0.3976	1.9597	-0.0568	-0.3876	0.322	-1.6297	-0.2568	-0	1.059	-0.0922	-0.0381	1.2206	0.122	1.3378	-100.4219	49.8922	-101.8179
65	0.6962	0.3834	0.5536	0.7479	0.0575	0.6937	0.1642	0.2148	0.0965	0.1515	-0.3342	-0.1379	-0.3205	0.0147	0	1.0398	-0.1245	0.1076	1.211	0.0535	1.2709	-96.8813	45.6182	-89.6056
66	0.311	-0.3641	-0.2459	0.3654	0.2454	0.1684	1.2715	-0.4058	0.6014	0.4125	0.7174	-0.0645	0.2745	-0.5864	-0.0046	1.3892	0.0353	0.1266	1.3144	0.1365	1.4155	-96.7436	55.5582	-90.9801
67	0.6843	0.2468	-0.0176	0.1592	-0.0988	0.2123	-0.1944	-0.4342	-0.1599	0.8671	0.2684	0.1678	-0.2833	0.1614	0.0004	1.2945	-0.0352	0.0974	1.1703	-0.1736	1.1977	-104.5528	-11.853	-0.0136
68	1.2635	-0.2168	-1.6402	1.6204	0.6864	1.9368	0.1103	-0.2708	0.2374	0.4353	-0.1105	-0.2666	-0.01	0.1293	-0	1.0445	-0.0702	-0.0297	0.9222	-0.0953	0.9249	-97.7672	-13.1569	-8.5141

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'H' and (resid 82A through 119 )
2	X-RAY DIFFRACTION	2	chain 'H' and (resid 120 through 135 )
3	X-RAY DIFFRACTION	3	chain 'H' and (resid 136 through 194 )
4	X-RAY DIFFRACTION	4	chain 'H' and (resid 195 through 215 )
5	X-RAY DIFFRACTION	5	chain 'I' and (resid 1 through 113 )
6	X-RAY DIFFRACTION	6	chain 'I' and (resid 114 through 212 )
7	X-RAY DIFFRACTION	7	chain 'J' and (resid 1 through 119 )
8	X-RAY DIFFRACTION	8	chain 'J' and (resid 120 through 203 )
9	X-RAY DIFFRACTION	9	chain 'J' and (resid 204 through 216 )
10	X-RAY DIFFRACTION	10	chain 'K' and (resid 1 through 32 )
11	X-RAY DIFFRACTION	11	chain 'K' and (resid 33 through 69 )
12	X-RAY DIFFRACTION	12	chain 'K' and (resid 70 through 113 )
13	X-RAY DIFFRACTION	13	chain 'K' and (resid 114 through 150 )
14	X-RAY DIFFRACTION	14	chain 'K' and (resid 151 through 198 )
15	X-RAY DIFFRACTION	15	chain 'K' and (resid 199 through 214 )
16	X-RAY DIFFRACTION	16	chain 'L' and (resid 1 through 113 )
17	X-RAY DIFFRACTION	17	chain 'L' and (resid 114 through 212 )
18	X-RAY DIFFRACTION	18	chain 'A' and (resid 11 through 66 )
19	X-RAY DIFFRACTION	19	chain 'A' and (resid 67 through 113 )
20	X-RAY DIFFRACTION	20	chain 'A' and (resid 114 through 184 )
21	X-RAY DIFFRACTION	21	chain 'A' and (resid 185 through 201 )
22	X-RAY DIFFRACTION	22	chain 'A' and (resid 202 through 247 )
23	X-RAY DIFFRACTION	23	chain 'A' and (resid 248 through 279 )
24	X-RAY DIFFRACTION	24	chain 'A' and (resid 280 through 325 )
25	X-RAY DIFFRACTION	25	chain 'A' and (resid 326 through 328 )
26	X-RAY DIFFRACTION	26	chain 'B' and (resid 5 through 55 )
27	X-RAY DIFFRACTION	27	chain 'B' and (resid 56 through 65 )
28	X-RAY DIFFRACTION	28	chain 'B' and (resid 66 through 74 )
29	X-RAY DIFFRACTION	29	chain 'B' and (resid 75 through 125 )
30	X-RAY DIFFRACTION	30	chain 'B' and (resid 126 through 180 )
31	X-RAY DIFFRACTION	31	chain 'B' and (resid 181 through 208 )
32	X-RAY DIFFRACTION	32	chain 'C' and (resid 11 through 60 )
33	X-RAY DIFFRACTION	33	chain 'C' and (resid 61 through 135 )
34	X-RAY DIFFRACTION	34	chain 'C' and (resid 136 through 184 )
35	X-RAY DIFFRACTION	35	chain 'C' and (resid 185 through 213 )
36	X-RAY DIFFRACTION	36	chain 'C' and (resid 214 through 255 )
37	X-RAY DIFFRACTION	37	chain 'C' and (resid 256 through 288 )
38	X-RAY DIFFRACTION	38	chain 'C' and (resid 289 through 328 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 2 through 11 )
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 12 through 55 )
41	X-RAY DIFFRACTION	41	chain 'D' and (resid 56 through 65 )
42	X-RAY DIFFRACTION	42	chain 'D' and (resid 66 through 74 )
43	X-RAY DIFFRACTION	43	chain 'D' and (resid 75 through 126 )
44	X-RAY DIFFRACTION	44	chain 'D' and (resid 127 through 180 )
45	X-RAY DIFFRACTION	45	chain 'D' and (resid 181 through 208 )
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 11 through 65 )
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 66 through 153 )
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 154 through 175 )
49	X-RAY DIFFRACTION	49	chain 'E' and (resid 176 through 195 )
50	X-RAY DIFFRACTION	50	chain 'E' and (resid 196 through 220 )
51	X-RAY DIFFRACTION	51	chain 'E' and (resid 221 through 255 )
52	X-RAY DIFFRACTION	52	chain 'E' and (resid 256 through 284 )
53	X-RAY DIFFRACTION	53	chain 'E' and (resid 285 through 304 )
54	X-RAY DIFFRACTION	54	chain 'E' and (resid 305 through 325 )
55	X-RAY DIFFRACTION	55	chain 'E' and (resid 326 through 328 )
56	X-RAY DIFFRACTION	56	chain 'F' and (resid 4 through 55 )
57	X-RAY DIFFRACTION	57	chain 'F' and (resid 56 through 74 )
58	X-RAY DIFFRACTION	58	chain 'F' and (resid 75 through 126 )
59	X-RAY DIFFRACTION	59	chain 'F' and (resid 127 through 181 )
60	X-RAY DIFFRACTION	60	chain 'F' and (resid 182 through 208 )
61	X-RAY DIFFRACTION	61	chain 'G' and (resid 1 through 28 )
62	X-RAY DIFFRACTION	62	chain 'G' and (resid 29 through 71 )
63	X-RAY DIFFRACTION	63	chain 'G' and (resid 72 through 119 )
64	X-RAY DIFFRACTION	64	chain 'G' and (resid 120 through 134 )
65	X-RAY DIFFRACTION	65	chain 'G' and (resid 135 through 203 )
66	X-RAY DIFFRACTION	66	chain 'G' and (resid 204 through 215 )
67	X-RAY DIFFRACTION	67	chain 'H' and (resid 1 through 17 )
68	X-RAY DIFFRACTION	68	chain 'H' and (resid 18 through 82 )

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