PDB-6ewb: Crystal structure of GII.4 UNSW 2012 P domain in complex with Fab 10E9

ID or keywords:

Entry

Database: PDB / ID: 6ewb

Title

Crystal structure of GII.4 UNSW 2012 P domain in complex with Fab 10E9

Components

Fab heavy chain
Fab light chain
VP1

Keywords

VIRAL PROTEIN / protein-Fab complex / Fab fragment of IgG / norovirus / antibody

Function / homology

Function and homology information

virion component / host cell cytoplasm
Similarity search - Function

Biological species

Norovirus Hu/GII.4/Sydney/NSW0514/2012/AU

Mus musculus (house mouse)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.78 Å

Authors

Koromyslova, A.D. / Hansman, G.S.

Citation

Journal: J.Virol. / Year: 2019
Title: Human Norovirus Neutralized by a Monoclonal Antibody Targeting the Histo-Blood Group Antigen Pocket.
Authors: Koromyslova, A.D. / Morozov, V.A. / Hefele, L. / Hansman, G.S.

History

Deposition	Nov 3, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 14, 2018	Provider: repository / Type: Initial release
Revision 1.1	May 29, 2019	Group: Data collection / Database references Category: citation / citation_author ...citation / citation_author / database_PDB_rev / database_PDB_rev_record / pdbx_database_proc Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 1.2	Jan 17, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _citation.journal_id_ISSN / _database_2.pdbx_DOI ..._citation.journal_id_ISSN / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id
Revision 1.3	Oct 23, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	6ewb_validation.pdf.gz	514.2 KB	Display	wwPDB validaton report
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Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ew/6ewb ftp://data.pdbj.org/pub/pdb/validation_reports/ew/6ewb	HTTPS FTP

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Related structure data

Related structure data	2j4wS 4x0cS S: Starting model for refinement
Similar structure data	1ow0-d 5e9d-d 3mjg-2 6aag-d 3v4v-1 3v4p-1 3v4p-2 3v4v-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) 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) #156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (4)

Deposited unit

A: VP1

B: VP1

C: VP1

D: VP1

E: Fab heavy chain

F: Fab light chain

G: Fab heavy chain

H: Fab heavy chain

I: Fab light chain

J: Fab heavy chain

K: Fab light chain

L: Fab light chain

hetero molecules

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

1

A: VP1

B: VP1

E: Fab heavy chain

F: Fab light chain

H: Fab heavy chain

L: Fab light chain

hetero molecules

defined by author
Evidence: gel filtration
162 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: VP1

D: VP1

G: Fab heavy chain

I: Fab light chain

J: Fab heavy chain

K: Fab light chain

defined by author
162 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	106.838, 111.626, 288.255
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P22₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A
2	1	chain B
3	1	chain C
4	1	chain D
1	2	chain E
2	2	chain G
3	2	chain H
4	2	chain J
1	3	chain F
2	3	chain I
3	3	chain K
4	3	chain L

NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	SER	SER	MET	MET	chain A	A	A	224 - 530	4 - 310
2	1	LYS	LYS	MET	MET	chain B	B	B	225 - 530	5 - 310
3	1	GLY	GLY	MET	MET	chain C	C	C	221 - 530	1 - 310
4	1	PRO	PRO	MET	MET	chain D	D	D	222 - 530	2 - 310
1	2	GLN	GLN	VAL	VAL	chain E	E	E	1 - 214	1 - 214
2	2	GLN	GLN	ARG	ARG	chain G	G	G	1 - 216	1 - 216
3	2	GLN	GLN	ARG	ARG	chain H	H	H	1 - 216	1 - 216
4	2	GLN	GLN	PRO	PRO	chain J	J	J	1 - 215	1 - 215
1	3	GLN	GLN	ASN	ASN	chain F	F	F	1 - 209	2 - 210
2	3	GLY	GLY	ARG	ARG	chain I	I	I	0 - 210	1 - 211
3	3	GLY	GLY	ARG	ARG	chain K	K	K	0 - 210	1 - 211
4	3	GLN	GLN	ARG	ARG	chain L	L	L	1 - 210	2 - 211

NCS ensembles :

ID
1
2
3

#1: Protein	VP1 Mass: 34272.176 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Norovirus Hu/GII.4/Sydney/NSW0514/2012/AU Plasmid: pMBP / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: K4LM89
#2: Antibody	Fab heavy chain Mass: 23131.838 Da / Num. of mol.: 4 / Fragment: VHH Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Mus musculus (house mouse)
#3: Antibody	Fab light chain Mass: 23534.939 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Mus musculus (house mouse)
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.66 Å³/Da / Density % sol: 53.68 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / Details: 0.2 M calcium acetate, 20% (w/v) PEG 3350

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

ESRF

/ Beamline: ID23-1 / Wavelength: 0.96 Å

Detector

Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Apr 29, 2016

Radiation

Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.96 Å / Relative weight: 1

Reflection

Resolution: 2.78→48.757 Å / Num. obs: 86711 / % possible obs: 98.8 % / Observed criterion σ(I): -3 / Redundancy: 13.88 % / B_iso Wilson estimate: 55.92 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.15 / R_rim(I) all: 0.156 / Χ²: 1.086 / Net I/σ(I): 17.97

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2.78-2.95	13.584	0.94	2.71	13021	0.84	0.975	92.9
2.95-3.15	14.611	0.589	4.82	13131	0.944	0.61	100
3.15-3.4	14.477	0.367	8.01	12265	0.977	0.381	100
3.4-3.72	14.306	0.219	13.49	11341	0.992	0.227	100
3.72-4.16	13.964	0.136	20.86	10270	0.996	0.141	99.9
4.16-4.8	12.861	0.085	30.89	9121	0.998	0.088	99.9
4.8-5.86	12.853	0.072	34.21	7792	0.998	0.075	100
5.86-8.23	14.268	0.063	39.89	6130	0.999	0.065	100
8.23-48.757	12.831	0.043	55.29	3640	0.999	0.045	99.3

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

	Highest resolution	Lowest resolution
Rotation	8.95 Å	48.76 Å
Translation	8.95 Å	48.76 Å

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XSCALE		data scaling
PHASER	2.5.6	phasing
PDB_EXTRACT	3.22	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2J4W, 4X0C

2j4w

4x0c

Resolution: 2.78→48.757 Å / SU ML: 0.34 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 22.35

	R_factor	Num. reflection	% reflection
R_free	0.2219	4335	5 %
R_work	0.1859	-	-
obs	0.1877	86655	98.82 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso max: 184.05 Å² / B_iso mean: 59.1046 Å² / B_iso min: 18.07 Å²

Refinement step

Cycle: final / Resolution: 2.78→48.757 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21701	0	8	0	21709
B_iso mean	-	-	65.54	-	-
Num. residues	-	-	-	-	2890

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	22311
X-RAY DIFFRACTION	f_angle_d	0.955	30522
X-RAY DIFFRACTION	f_chiral_restr	0.036	3461
X-RAY DIFFRACTION	f_plane_restr	0.005	3940
X-RAY DIFFRACTION	f_dihedral_angle_d	11.505	7687

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	5752	X-RAY DIFFRACTION	8.76	TORSIONAL
1	2	B	5752	X-RAY DIFFRACTION	8.76	TORSIONAL
1	3	C	5752	X-RAY DIFFRACTION	8.76	TORSIONAL
1	4	D	5752	X-RAY DIFFRACTION	8.76	TORSIONAL
2	1	E	3488	X-RAY DIFFRACTION	8.76	TORSIONAL
2	2	G	3488	X-RAY DIFFRACTION	8.76	TORSIONAL
2	3	H	3488	X-RAY DIFFRACTION	8.76	TORSIONAL
2	4	J	3488	X-RAY DIFFRACTION	8.76	TORSIONAL
3	1	F	3641	X-RAY DIFFRACTION	8.76	TORSIONAL
3	2	I	3641	X-RAY DIFFRACTION	8.76	TORSIONAL
3	3	K	3641	X-RAY DIFFRACTION	8.76	TORSIONAL
3	4	L	3641	X-RAY DIFFRACTION	8.76	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.7785-2.8101	0.4374	97	0.3594	1834	1931	66
2.8101-2.8432	0.359	142	0.2665	2706	2848	100
2.8432-2.8778	0.2962	146	0.2619	2764	2910	100
2.8778-2.9143	0.2744	144	0.2629	2738	2882	100
2.9143-2.9526	0.3185	144	0.2507	2746	2890	100
2.9526-2.993	0.2707	143	0.2498	2711	2854	100
2.993-3.0358	0.2447	145	0.2389	2753	2898	100
3.0358-3.0811	0.2658	145	0.2384	2755	2900	100
3.0811-3.1292	0.2649	144	0.2285	2733	2877	100
3.1292-3.1805	0.2832	144	0.2329	2744	2888	100
3.1805-3.2354	0.2775	147	0.2383	2779	2926	100
3.2354-3.2942	0.2875	144	0.228	2739	2883	100
3.2942-3.3575	0.2668	145	0.2194	2758	2903	100
3.3575-3.426	0.2412	145	0.2111	2751	2896	100
3.426-3.5005	0.2454	144	0.2027	2741	2885	100
3.5005-3.5819	0.2377	146	0.197	2770	2916	100
3.5819-3.6715	0.2045	145	0.1908	2751	2896	100
3.6715-3.7707	0.2196	146	0.1813	2766	2912	100
3.7707-3.8816	0.2281	145	0.1825	2762	2907	100
3.8816-4.0068	0.1975	145	0.1737	2757	2902	100
4.0068-4.15	0.1961	146	0.1645	2780	2926	100
4.15-4.316	0.1853	146	0.1491	2783	2929	100
4.316-4.5123	0.1736	145	0.1387	2756	2901	100
4.5123-4.7501	0.1493	148	0.1359	2799	2947	100
4.7501-5.0474	0.1794	147	0.1413	2805	2952	100
5.0474-5.4366	0.1859	148	0.1487	2805	2953	100
5.4366-5.9829	0.2455	149	0.1667	2822	2971	100
5.9829-6.8466	0.1991	149	0.1794	2828	2977	100
6.8466-8.6182	0.1946	152	0.1684	2883	3035	100
8.6182-48.7641	0.2236	159	0.1901	3001	3160	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	0.7373	-0.6205	-1.1618	2.6718	1.9679	2.0485	-0.2134	0.083	-0.0669	0.0967	0.1083	0.1389	0.1244	0.1961	0.0957	0.2216	-0.004	-0.0102	0.382	-0.0563	0.3499	-24.5559	-5.3032	-72.99
2	4.3517	-0.396	-1.0533	1.0837	1.1438	3.3358	0.1077	-0.0332	0.0193	-0.0731	0.0432	0.0812	-0.1794	-0.0743	-0.1907	0.2514	-0.0238	-0.0143	0.2339	-0.0552	0.253	-31.3929	6.9743	-66.5344
3	0.7501	-0.4971	-0.5039	1.3414	0.3207	0.9473	-0.0529	0.0231	-0.065	-0.1972	0.1124	-0.2612	0.0536	0.2059	-0.0654	0.2243	-0.0259	0.0246	0.4068	-0.098	0.3239	-18.4209	-10.2592	-84.1183
4	1.4919	-0.1307	0.2685	2.9195	-1.4766	1.7403	-0.0181	0.4022	-0.2043	-0.3044	-0.0548	0.1636	0.1462	-0.0652	0.0722	0.2339	0.0049	-0.0188	0.4067	-0.1586	0.4097	-43.585	-10.8058	-78.5987
5	1.5268	-0.5296	-0.1022	2.073	-0.172	1.751	-0.0333	0.1601	-0.4269	0.0054	0.0127	0.4011	0.2031	-0.1111	-0.0195	0.1969	-0.0444	-0.0014	0.2691	-0.0681	0.3851	-44.9074	-17.0212	-67.7008
6	0.962	-0.5337	0.3695	3.8454	-0.6059	1.8675	-0.0155	0.0288	0.0558	0.1241	-0.061	-0.4091	-0.1409	0.2357	0.0851	0.1498	-0.0053	0.0041	0.3658	-0.0281	0.2314	-14.3027	12.4957	-21.2932
7	1.3878	0.4196	-0.3648	2.3352	-0.4954	1.9815	-0.0908	-0.1119	-0.2957	0.0087	-0.0819	-0.3319	0.2592	0.2508	0.2099	0.2284	0.0769	-0.023	0.3638	0.004	0.2615	-11.1877	0.7705	-22.9766
8	1.5772	0.6756	-0.8823	1.1962	-0.1055	2.0449	-0.0621	0.2369	-0.0036	-0.0613	0.0215	-0.0162	-0.0242	-0.0358	0.0822	0.1772	0.026	-0.0371	0.2406	0.0048	0.2052	-33.9319	10.0165	-26.811
9	7.1459	1.5522	-0.5783	1.7141	0.8157	1.6454	-0.1396	0.5256	-0.4343	-0.1196	0.1654	-0.394	0.0417	0.005	-0.0245	0.2532	0.0025	-0.0238	0.3485	0.0063	0.1865	-27.6494	9.987	-42.5769
10	0.5843	0.1452	-0.5937	1.4287	-0.3022	1.6441	0.0453	0.0589	0.0248	0.1512	0.1192	0.1742	-0.0877	-0.2486	-0.1936	0.1992	0.0204	0.0109	0.2859	0.027	0.2102	-39.7627	14.1452	-18.5332
11	1.794	-0.3749	0.9044	2.7711	-1.3518	3.1994	0.0321	0.4208	0.5675	-0.2037	0.0663	0.1702	-0.6425	-0.3416	-0.0471	0.6557	0.046	0.1621	0.5052	0.1121	0.6104	-28.1198	26.3388	-103.8657
12	3.7892	1.2629	0.3856	6.5366	0.4114	3.4383	0.3394	0.1874	0.376	0.7898	-0.4084	0.8291	-0.3042	-0.8013	-0.114	0.8527	0.0428	0.1597	0.8337	0.1411	0.7037	-21.2586	26.4532	-136.2221
13	5.0809	1.3559	1.1028	2.0244	-1.8758	4.8801	0.5288	0.7846	0.1696	-0.8319	-0.162	-0.7004	0.0575	0.2125	-0.2246	0.5708	0.03	0.0983	0.7508	0.0446	0.5004	-9.6288	7.8661	-110.2901
14	3.5137	-0.1588	-0.7031	3.5691	1.6887	0.924	0.4947	-0.389	-0.0857	0.1048	0.1828	-0.4078	-0.5225	0.0232	-0.6049	0.6468	-0.0733	0.162	0.6382	0.0694	0.5161	-14.1062	7.7951	-101.6816
15	6.6901	0.5043	-1.0273	6.5042	-0.3489	4.9539	0.2842	0.1137	-0.3288	-0.8149	-0.3055	0.3826	-0.6331	-0.1537	0.0829	0.54	0.0234	0.0274	0.4207	-0.0492	0.2913	-23.8838	4.5045	-106.4874
16	5.3522	-1.6551	0.9678	6.2935	-1.7348	4.1963	-0.2091	0.3495	0.3491	-0.7427	0.2036	-0.1371	0.1539	0.0242	-0.001	0.5144	-0.0286	0.1463	0.4497	0.0185	0.3487	-15.9866	6.7971	-105.0383
17	0.6191	-0.3978	-0.8554	0.893	1.642	3.0381	-0.302	0.1946	-0.0325	-0.8999	-0.5583	-0.1515	0.8908	0.2103	0.5669	1.4105	0.1532	0.3343	0.7984	0.1465	0.4786	-10.5708	5.3616	-126.0469
18	5.2556	1.5129	0.6761	1.5356	0.5889	4.8399	-0.5503	0.5839	0.8309	-0.5121	-0.5658	-0.1975	0.4669	0.5783	1.0779	0.9952	-0.0261	0.0755	1.1284	0.4799	0.9504	-11.5145	29.9536	-143.451
19	3.5965	-1.8246	1.7805	8.4023	-0.7325	2.5025	-0.2367	0.4022	0.3271	-0.4229	0.0738	-0.0017	0.0057	0.1286	-0.0324	1.1515	-0.0279	0.1691	0.8839	0.311	0.6858	-8.6755	17.2094	-134.5185
20	1.5283	-1.5841	-1.3551	3.6686	-0.7346	4.3587	-0.1812	0.4914	0.3047	0.0201	0.139	-0.1598	0.2876	-0.0316	0.0145	0.7198	-0.1423	0.0924	0.9646	0.2366	0.7439	-6.3475	19.5831	-132.097
21	0.7362	0.7872	0.4082	1.6859	1.0567	0.6962	0.0848	0.5091	0.5481	-0.0965	-0.3218	-0.7638	-0.7016	0.3646	0.201	1.2361	-0.5256	0.1112	1.3203	0.5687	0.9221	-4.9582	32.669	-138.7496
22	1.4305	-2.0145	1.3278	7.4814	-2.3838	2.8466	-0.4687	0.4652	0.0862	0.3177	0.2201	-0.1645	-0.3378	0.9453	0.2624	0.9708	0.0023	0.385	0.9492	0.3796	1.2473	0.3957	19.1803	-141.0087
23	8.4485	-1.2068	-3.005	1.4967	0.8051	2.6352	-0.0932	0.0481	-0.6724	-0.0719	-0.1824	0.198	-0.1009	-0.1031	0.3296	0.2598	0.0081	0.015	0.318	-0.0543	0.3413	4.4908	11.6229	-62.4316
24	2.6656	1.4062	-1.3231	2.2569	0.9735	4.1688	0.0169	-0.4145	-0.1325	-0.0278	0.0068	-0.1973	0.0754	0.3486	-0.042	0.1671	0.0241	0.0166	0.2801	0.0107	0.3051	10.9421	11.576	-54.7592
25	1.0907	-0.6577	-1.2765	1.8	1.9554	2.541	0.0172	0.1363	-0.3447	-0.2228	0.017	-0.0698	-0.1822	-0.1168	-0.0868	0.2139	0.0333	0.0063	0.3411	-0.0584	0.4705	11.962	-4.2125	-70.2467
26	1.9456	2.7582	0.7449	5.5556	0.77	1.7117	-0.1203	0.1825	-0.181	-0.2988	-0.1242	0.7155	0.0332	-0.3465	0.179	0.2993	0.0257	0.108	0.4078	-0.1538	0.7848	12.2281	-12.5089	-82.0824
27	3.607	-2.2841	-1.29	1.7597	0.7854	2.5114	-0.1033	0.1079	-0.0503	0.0309	-0.01	0.1105	-0.1301	-0.1435	0.0929	0.2077	-0.0209	-0.0566	0.2111	0.0078	0.2421	-67.4968	13.8257	-52.4976
28	3.9931	-1.0424	0.6076	3.8813	0.2308	5.5593	0.1457	-0.0249	0.158	-0.3567	-0.1452	-0.4026	-0.6581	-0.2047	-0.082	0.4207	0.1217	-0.0096	0.4246	0.0405	0.362	-72.1341	17.1748	-19.9909
29	2.1526	-0.6224	0.0806	3.2459	-0.2507	1.3804	-0.5173	-0.8652	-1.2219	0.2242	0.1379	0.0479	0.4301	0.1384	0.3523	0.4253	0.1283	0.2681	0.4885	0.1689	0.7397	3.5472	-9.9339	-44.9336
30	0.9246	-1.1002	-1.3187	1.5587	2.0496	2.8073	-0.2724	-0.0517	-0.5092	0.3518	-0.0245	0.1382	0.458	0.1094	0.4152	0.3762	0.0869	0.1736	0.3885	0.0698	0.8823	11.1371	-14.162	-60.5853
31	5.6762	0.0291	-2.9313	2.0252	-0.6743	4.9537	0.138	-0.2086	-0.287	0.2965	0.1708	0.2162	-0.0246	0.3743	-0.3237	0.4637	0.0316	0.1204	0.393	-0.1552	0.9506	24.4397	-23.203	-73.8749
32	2.5592	-0.3794	0.271	5.0414	-0.0074	1.4942	-0.1581	0.3199	0.3213	-0.6272	0.0258	-0.4922	-0.3967	0.12	0.0996	0.5476	0.0867	0.0996	0.3085	0.073	0.3934	-34.3161	50.4336	-39.1788
33	0.7484	-0.7342	-1.0391	3.7028	1.2287	1.0801	0.4229	0.0846	0.1791	-0.0998	-0.2417	0.0523	-0.5831	-0.0218	-0.1229	0.6868	0.0939	0.101	0.3888	0.0383	0.4019	-42.8631	64.3935	-29.1592
34	4.5674	1.3251	2.7603	5.2874	1.258	8.6987	0.575	0.0802	0.3848	0.0499	-0.1668	-0.4047	-0.3744	1.6681	-0.2931	0.9978	-0.0563	0.2213	0.6971	-0.0283	0.5427	-43.8659	77.7863	-18.8593
35	3.3291	1.0231	2.5443	3.8357	1.5593	2.7199	-0.1165	-0.1902	0.3152	0.3398	-0.2066	0.3409	-0.4035	-0.6626	0.2393	0.4589	0.1273	-0.0006	0.318	0.0078	0.3275	-53.0958	43.0459	-17.8011
36	2.9947	-0.0803	-0.2066	1.0776	-0.5215	2.4883	-0.0392	-0.1113	-0.1355	0.1993	-0.0398	-0.1899	-0.2999	-0.0745	0.0708	0.4683	0.1024	0.0035	0.2619	0.0307	0.2794	-42.9399	38.8224	-19.8214
37	4.0358	-1.0272	-0.5638	6.1774	3.0914	6.1511	0.3445	0.0197	0.1725	0.5586	0.318	-0.2346	-0.2404	0.2141	-0.6651	0.467	0.0642	0.016	0.3619	-0.0459	0.3755	-44.7437	46.2389	-13.9781
38	0.9971	0.1871	-0.7548	1.0538	-0.6518	0.5526	0.269	0.2336	0.6008	0.2898	0.0718	0.3818	-0.5789	-0.0321	-0.2965	0.8919	0.179	0.1908	0.3403	0.1041	0.6536	-54.7256	64.9546	-17.463
39	3.4844	-0.9958	0.4815	4.7644	-1.9921	4.5633	0.4601	0.4701	0.9654	-0.6731	-0.5163	-0.3191	0.3804	-0.1387	0.0198	0.663	0.089	0.0738	0.4394	0.0678	0.5066	-56.0143	69.3375	-16.706
40	0.2494	-0.5401	-0.0709	1.6115	0.188	-0.0054	0.6398	0.5974	0.1969	-0.241	0.2079	1.0222	-0.5994	-0.6127	-0.6683	1.0261	0.7361	0.349	0.1413	0.909	1.634	-66.245	78.1458	-12.439
41	2.3816	0.9981	-0.5358	2.8248	1.5225	1.424	-0.133	-0.1604	-0.0559	0.6631	-0.0714	0.2074	-0.0478	0.3927	0.0954	0.4042	-0.0164	0.0455	0.3857	0.0868	0.5019	-65.8097	-10.5809	-40.5101
42	3.8195	0.6409	0.5769	3.5869	0.0647	3.1002	-0.1196	0.1431	-0.5333	0.2142	0.0391	-0.044	0.1807	0.148	0.0683	0.2256	-0.0057	0.0625	0.2461	0.0335	0.3934	-57.8887	-7.2608	-47.2938
43	1.794	-1.9279	2.7979	3.0123	-1.7817	8.9854	-0.2691	0.4944	0.114	0.2696	-0.0466	0.0759	-0.2349	0.7387	0.2569	0.2982	-0.038	0.1417	0.2718	0.1056	0.4364	-58.2335	-5.5442	-38.1057
44	2.0314	-0.5055	-1.8036	8.2682	4.8261	7.0138	-0.2505	0.0928	0.3655	-0.7195	-0.7216	0.476	0.0467	-0.3656	0.9076	0.2859	0.007	-0.0938	0.2972	0.0645	0.3522	-66.1792	-2.8799	-55.879
45	1.827	-2.3158	-2.7089	3.0753	3.4501	3.9587	-0.4242	-0.3445	0.1627	0.8279	0.4059	-0.0416	1.0514	-0.3787	0.0339	0.5276	0.0403	0.0121	0.5165	0.2034	0.5113	-64.686	-6.9636	-25.1038
46	7.6642	-3.0319	-2.6364	6.8269	3.2238	4.2711	-0.3009	-0.1501	-0.2009	0.4284	-0.0791	0.6155	0.1588	-0.7186	0.4641	0.447	0.0845	0.0997	0.6137	0.079	0.3774	-79.0208	6.7643	-15.3647
47	5.1278	-3.0341	-2.3374	3.8727	0.7405	7.6386	0.0723	0.3842	-0.1707	0.1764	-0.2376	-0.1524	0.2854	-0.7807	0.2486	0.5501	-0.1159	0.0131	0.5854	0.0858	0.5077	-76.0058	1.5566	-21.3867
48	5.8004	-1.8883	-3.5807	0.6073	1.1669	2.224	-0.6745	-0.0783	-0.4306	0.5313	0.3382	0.8755	-0.0942	-1.3878	0.3623	0.6426	0.2837	0.1603	1.3186	0.1111	0.5487	-88.1737	11.0111	-15.178
49	4.2948	-2.1809	-0.209	2.6223	2.0949	3.3803	-0.8579	-0.8509	-0.4363	0.3672	0.5236	0.0748	0.6937	-0.5565	0.3814	0.7928	0.1014	0.3642	0.872	0.2041	0.7382	-81.7323	0.1487	-8.7442

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 224 through 313 )	A	224 - 313
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 314 through 380 )	A	314 - 380
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 381 through 530 )	A	381 - 530
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 225 through 352 )	B	225 - 352
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 353 through 530 )	B	353 - 530
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 221 through 352 )	C	221 - 352
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 353 through 530 )	C	353 - 530
8	X-RAY DIFFRACTION	8	chain 'D' and (resid 222 through 303 )	D	222 - 303
9	X-RAY DIFFRACTION	9	chain 'D' and (resid 304 through 379 )	D	304 - 379
10	X-RAY DIFFRACTION	10	chain 'D' and (resid 380 through 530 )	D	380 - 530
11	X-RAY DIFFRACTION	11	chain 'E' and (resid 1 through 122 )	E	1 - 122
12	X-RAY DIFFRACTION	12	chain 'E' and (resid 123 through 214 )	E	123 - 214
13	X-RAY DIFFRACTION	13	chain 'F' and (resid 1 through 18 )	F	1 - 18
14	X-RAY DIFFRACTION	14	chain 'F' and (resid 19 through 37 )	F	19 - 37
15	X-RAY DIFFRACTION	15	chain 'F' and (resid 38 through 60 )	F	38 - 60
16	X-RAY DIFFRACTION	16	chain 'F' and (resid 61 through 100 )	F	61 - 100
17	X-RAY DIFFRACTION	17	chain 'F' and (resid 101 through 112 )	F	101 - 112
18	X-RAY DIFFRACTION	18	chain 'F' and (resid 113 through 127 )	F	113 - 127
19	X-RAY DIFFRACTION	19	chain 'F' and (resid 128 through 143 )	F	128 - 143
20	X-RAY DIFFRACTION	20	chain 'F' and (resid 144 through 173 )	F	144 - 173
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 174 through 187 )	F	174 - 187
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 188 through 209 )	F	188 - 209
23	X-RAY DIFFRACTION	23	chain 'G' and (resid 1 through 32 )	G	1 - 32
24	X-RAY DIFFRACTION	24	chain 'G' and (resid 33 through 91 )	G	33 - 91
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 92 through 148 )	G	92 - 148
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 149 through 216 )	G	149 - 216
27	X-RAY DIFFRACTION	27	chain 'H' and (resid 1 through 122 )	H	1 - 122
28	X-RAY DIFFRACTION	28	chain 'H' and (resid 123 through 216 )	H	123 - 216
29	X-RAY DIFFRACTION	29	chain 'I' and (resid 0 through 74 )	I	0 - 74
30	X-RAY DIFFRACTION	30	chain 'I' and (resid 75 through 127 )	I	75 - 127
31	X-RAY DIFFRACTION	31	chain 'I' and (resid 128 through 210 )	I	128 - 210
32	X-RAY DIFFRACTION	32	chain 'J' and (resid 1 through 83 )	J	1 - 83
33	X-RAY DIFFRACTION	33	chain 'J' and (resid 84 through 148 )	J	84 - 148
34	X-RAY DIFFRACTION	34	chain 'J' and (resid 149 through 215 )	J	149 - 215
35	X-RAY DIFFRACTION	35	chain 'K' and (resid 0 through 25 )	K	0 - 25
36	X-RAY DIFFRACTION	36	chain 'K' and (resid 26 through 74 )	K	26 - 74
37	X-RAY DIFFRACTION	37	chain 'K' and (resid 75 through 88 )	K	75 - 88
38	X-RAY DIFFRACTION	38	chain 'K' and (resid 89 through 148 )	K	89 - 148
39	X-RAY DIFFRACTION	39	chain 'K' and (resid 149 through 181 )	K	149 - 181
40	X-RAY DIFFRACTION	40	chain 'K' and (resid 182 through 210 )	K	182 - 210
41	X-RAY DIFFRACTION	41	chain 'L' and (resid 1 through 18 )	L	1 - 18
42	X-RAY DIFFRACTION	42	chain 'L' and (resid 19 through 74 )	L	19 - 74
43	X-RAY DIFFRACTION	43	chain 'L' and (resid 75 through 88 )	L	75 - 88
44	X-RAY DIFFRACTION	44	chain 'L' and (resid 89 through 100 )	L	89 - 100
45	X-RAY DIFFRACTION	45	chain 'L' and (resid 101 through 112 )	L	101 - 112
46	X-RAY DIFFRACTION	46	chain 'L' and (resid 113 through 149 )	L	113 - 149
47	X-RAY DIFFRACTION	47	chain 'L' and (resid 150 through 173 )	L	150 - 173
48	X-RAY DIFFRACTION	48	chain 'L' and (resid 174 through 187 )	L	174 - 187
49	X-RAY DIFFRACTION	49	chain 'L' and (resid 188 through 210 )	L	188 - 210

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