PDB-8u5l: MAU868, a novel human-derived monoclonal neutralizing antibody ta...

ID or keywords:

Entry

Database: PDB / ID: 8u5l

Title

MAU868, a novel human-derived monoclonal neutralizing antibody targeting BK virus VP1

Components

Capsid protein VP1
scFv fragment of the monoclonal antibody MAU868

Keywords

Viral Protein/Immune System / Antibody fragment / scFv / Viral Protein-Immune System complex

Function / homology

Capsid protein VP1,Polyomavirus / Polyomavirus capsid protein VP1 superfamily / Polyomavirus coat protein / Double-stranded DNA virus, group I, capsid / T=7 icosahedral viral capsid / virion attachment to host cell / host cell nucleus / structural molecule activity / Capsid protein VP1

Function and homology information

Biological species

Betapolyomavirus hominis

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Knapp, M.S. / Ornelas, E.

Funding support

1items

Citation

Journal: Am J Transplant / Year: 2024
Title: Nonclinical and clinical characterization of MAU868, a novel human-derived monoclonal neutralizing antibody targeting BK polyomavirus VP1.
Authors: Abend, J.R. / Sathe, A. / Wrobel, M.B. / Knapp, M. / Xu, L. / Zhao, L. / Kim, P. / Desai, S. / Nguyen, A. / Leber, X.C. / Hein, A. / Scharenberg, M. / Shaul, J. / Ornelas, E. / Wong, K. / ...

History

Deposition	Sep 12, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 14, 2024	Provider: repository / Type: Initial release
Revision 1.1	Oct 16, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature
Revision 1.2	Nov 20, 2024	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8u5l.cif.gz	953.1 KB	Display	PDBx/mmCIF format
PDB format	pdb8u5l.ent.gz	795.5 KB	Display	PDB format
PDBx/mmJSON format	8u5l.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8u5l_validation.pdf.gz	478.3 KB	Display	wwPDB validaton report
Full document	8u5l_full_validation.pdf.gz	485.8 KB	Display
Data in XML	8u5l_validation.xml.gz	92.1 KB	Display
Data in CIF	8u5l_validation.cif.gz	130.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/u5/8u5l ftp://data.pdbj.org/pub/pdb/validation_reports/u5/8u5l	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) #47 - Nov 2003 Simian Virus 40 similarity (4) #221 - May 2018 Human Papillomavirus and Vaccines similarity (1) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (5)

Deposited unit

A: Capsid protein VP1

B: Capsid protein VP1

C: Capsid protein VP1

D: Capsid protein VP1

E: Capsid protein VP1

F: scFv fragment of the monoclonal antibody MAU868

H: scFv fragment of the monoclonal antibody MAU868

J: scFv fragment of the monoclonal antibody MAU868

K: scFv fragment of the monoclonal antibody MAU868

N: scFv fragment of the monoclonal antibody MAU868

282 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	224.224, 224.224, 143.937
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	94
Space group name H-M	P4₂2₁2

Components on special symmetry positions

ID	Model	Components
1	1	K-328- HOH

#1: Protein	Capsid protein VP1 Mass: 29590.348 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Betapolyomavirus hominis / Production host: Escherichia coli (E. coli) / References: UniProt: A7VLA4
#2: Antibody	scFv fragment of the monoclonal antibody MAU868 Mass: 26746.404 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1254 / Source method: isolated from a natural source / Formula: H₂O
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: 3.22 Å³/Da / Density % sol: 61.79 %
Crystal grow	Temperature: 291.1 K / Method: vapor diffusion, hanging drop / pH: 7 / Details: 0.2M MgCl 2 25% w/v Peg 3350 0.1M Bis-Tris pH 7.0

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU FR-E SUPERBRIGHT / Wavelength: 1.5418 Å
Detector	Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Nov 15, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 2.7→79.28 Å / Num. obs: 100483 / % possible obs: 99.8 % / Redundancy: 26.4 % / CC_1/2: 0.998 / R_merge(I) obs: 0.275 / R_pim(I) all: 0.054 / R_rim(I) all: 0.28 / Χ²: 1.01 / Net I/σ(I): 14.8 / Num. measured all: 2655968
Reflection shell	Resolution: 2.7→2.85 Å / % possible obs: 98.9 % / Redundancy: 25.8 % / R_merge(I) obs: 1.382 / Num. measured all: 369148 / Num. unique obs: 14325 / CC_1/2: 0.838 / R_pim(I) all: 0.275 / R_rim(I) all: 1.41 / Χ²: 0.92 / Net I/σ(I) obs: 3.1

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Processing

Software

Name	Version	Classification
PHENIX	(1.20.1_4487: ???)	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.7→79.28 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 20.17 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2165	5063	5.06 %
R_work	0.1829	-	-
obs	0.1846	100033	99.45 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.7→79.28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18536	0	0	1254	19790

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	19098
X-RAY DIFFRACTION	f_angle_d	0.568	26003
X-RAY DIFFRACTION	f_dihedral_angle_d	13.199	6883
X-RAY DIFFRACTION	f_chiral_restr	0.044	2859
X-RAY DIFFRACTION	f_plane_restr	0.005	3422

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 (%)
2.7-2.73	0.3365	152	0.3213	2955	X-RAY DIFFRACTION	94
2.73-2.76	0.3024	179	0.2423	3116	X-RAY DIFFRACTION	100
2.76-2.8	0.3203	182	0.2388	3115	X-RAY DIFFRACTION	100
2.8-2.83	0.2624	167	0.2277	3171	X-RAY DIFFRACTION	100
2.83-2.87	0.248	186	0.2229	3116	X-RAY DIFFRACTION	100
2.87-2.91	0.2632	153	0.215	3147	X-RAY DIFFRACTION	100
2.91-2.95	0.2289	146	0.2025	3193	X-RAY DIFFRACTION	100
2.95-2.99	0.232	187	0.2027	3135	X-RAY DIFFRACTION	100
2.99-3.04	0.2477	177	0.1977	3119	X-RAY DIFFRACTION	100
3.04-3.09	0.2431	196	0.1958	3097	X-RAY DIFFRACTION	100
3.09-3.14	0.2249	164	0.1969	3186	X-RAY DIFFRACTION	100
3.14-3.2	0.233	202	0.196	3136	X-RAY DIFFRACTION	100
3.2-3.26	0.219	172	0.2009	3134	X-RAY DIFFRACTION	100
3.26-3.33	0.2291	160	0.2053	3162	X-RAY DIFFRACTION	100
3.33-3.4	0.2362	175	0.2095	3149	X-RAY DIFFRACTION	100
3.4-3.48	0.2523	152	0.1995	3191	X-RAY DIFFRACTION	100
3.48-3.57	0.2098	150	0.1943	3172	X-RAY DIFFRACTION	100
3.57-3.66	0.2757	175	0.2416	2976	X-RAY DIFFRACTION	95
3.66-3.77	0.3164	157	0.284	3059	X-RAY DIFFRACTION	96
3.77-3.89	0.1699	169	0.167	3180	X-RAY DIFFRACTION	100
3.89-4.03	0.2026	146	0.1619	3182	X-RAY DIFFRACTION	100
4.03-4.19	0.1748	171	0.1453	3191	X-RAY DIFFRACTION	100
4.19-4.39	0.1608	185	0.1308	3185	X-RAY DIFFRACTION	100
4.39-4.62	0.1611	172	0.1258	3190	X-RAY DIFFRACTION	100
4.62-4.91	0.1445	139	0.1222	3240	X-RAY DIFFRACTION	100
4.91-5.28	0.1748	154	0.1298	3241	X-RAY DIFFRACTION	100
5.28-5.82	0.17	170	0.1446	3226	X-RAY DIFFRACTION	100
5.82-6.66	0.1917	157	0.1622	3275	X-RAY DIFFRACTION	100
6.66-8.39	0.1988	164	0.1638	3310	X-RAY DIFFRACTION	100
8.39-79.28	0.2218	204	0.1951	3421	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	1.6809	-0.3294	1.936	1.3546	-1.3676	2.9844	-0.165	-0.5901	0.0682	0.1558	0.2473	0.1621	-1.092	-0.5956	0.0916	0.4399	0.0971	0.0622	0.4439	-0.0571	0.3795	-31.9448	-29.064	-13.6464
2	0.9062	-0.0336	-0.6906	0.4103	-0.5421	3.4604	-0.0137	0.0229	0.194	0.0715	-0.027	-0.0948	-0.3669	0.0686	0.0481	0.2574	-0.0046	-0.0231	0.2614	-0	0.3285	-25.3067	-35.6266	-37.144
3	1.1696	-0.1132	-0.2053	0.4507	-0.0285	0.5286	-0.0022	0.0671	-0.0744	-0.0383	-0.0012	-0.0741	0.0038	0.1552	-0.0054	0.1652	0.0195	0.0183	0.2217	0.0012	0.2209	-24.4048	-43.9147	-40.8392
4	1.8785	-0.3667	-0.6796	0.6648	0.0332	0.7472	0.0929	0.0035	-0.1367	0.0429	0.0752	-0.1042	0.0363	0.1536	-0.0004	0.2406	0.0203	0.0161	0.2003	0.0111	0.277	-29.0619	-46.4054	-32.3431
5	6.1472	-1.1609	3.4543	2.296	-0.4407	8.0632	0.2101	-0.842	-0.4106	0.0101	0.1741	-0.1853	0.5125	-0.0182	-0.3477	0.2953	0.0262	0.0689	0.2525	-0.0363	0.2663	-33.1163	-37.651	-17.5901
6	0.6134	-0.2215	-0.0411	1.5487	1.9059	2.4213	-0.034	-0.0526	0.0386	0.0558	0.0183	-0.0407	-0.0276	-0.0888	-0.0522	0.2309	0.0337	0.0025	0.2906	0.0365	0.2398	-31.6616	-36.4221	-33.7384
7	0.4961	0.7878	0.3447	1.8815	2.5907	7.1001	0.1212	-0.1365	0.0328	0.0765	-0.1497	0.2119	-0.2214	-0.4702	0.0081	0.2346	0.1082	0.0041	0.4278	0.0138	0.4884	-64.5873	-31.114	-30.0053
8	1.6737	0.2309	0.2286	0.8524	-0.6021	3.4555	0.1107	0.0701	0.2483	-0.1542	-0.0146	-0.0189	-0.4307	-0.383	-0.0563	0.2322	0.03	-0.0389	0.2578	0.0031	0.2989	-55.7661	-30.0425	-46.4078
9	0.2366	0.2202	0.0217	0.51	-0.0535	0.5161	-0.0312	0.0663	0.0193	-0.0843	0.0693	0.1092	-0.0582	0.0048	-0.0289	0.2259	0.0413	-0.0113	0.2617	0.0128	0.2836	-52.1164	-34.1771	-42.9733
10	2.5409	0.4261	-0.8302	0.66	-2.4964	9.6779	0.1494	-0.2235	0.1516	0.0837	-0.0907	0.0994	-0.781	-0.1668	-0.1873	0.2553	0.0209	0.0203	0.2461	-0.0271	0.3157	-46.7676	-27.8571	-35.026
11	1.1357	-0.2012	-1.2289	2.1773	0.4087	1.4466	0.0767	-0.1301	-0.1132	0.0162	-0.0745	-0.1829	0.0258	0.2019	0.023	0.1667	0.0599	-0.0268	0.302	0.0398	0.2965	-53.7175	-40.9092	-30.4057
12	1.9539	-0.7241	-1.0932	2.6162	2.4283	2.4921	0.13	-0.152	0.1539	-0.2083	0.1749	0.0145	-0.347	0.0525	-0.2129	0.2932	0.0405	-0.0063	0.2593	0.0707	0.2886	-58.3452	-33.726	-38.2724
13	0.9497	-0.6348	-1.2464	2.9782	2.7575	2.7818	0.0297	0.0345	0.0205	-0.0051	-0.1487	0.1947	-0.1479	-0.2331	0.0622	0.1238	0.0326	-0.0041	0.2348	0.0159	0.1773	-60.2963	-36.7006	-36.058
14	4.1409	-1.8303	-3.4468	6.0876	5.5189	8.1176	0.0239	-0.2005	0.0999	0.5032	-0.0786	-0.3297	0.3422	-0.3384	-0.0996	0.2716	-0.0537	0.0009	0.3187	0.097	0.3363	-76.112	-60.7319	-15.098
15	0.7953	0.0359	0.2235	1.4982	0.0444	0.8582	-0.0052	0.1677	-0.0216	-0.1494	0.1119	0.2768	0.0905	-0.0656	0.0146	0.2213	0.002	-0.0494	0.2928	-0.0065	0.2816	-70.441	-61.633	-52.5201
16	1.2914	-0.0503	-0.3167	2.1587	0.902	2.7757	-0.128	-0.2254	-0.0443	0.2389	-0.0244	0.254	0.346	-0.441	0.1129	0.2045	-0.0417	0.0092	0.308	0.0069	0.2974	-76.9154	-61.7821	-21.3173
17	0.5011	-0.1771	0.2079	0.697	-0.0163	0.9569	-0.0101	0.0271	0.0702	-0.0622	-0.0085	0.1018	-0.0473	-0.107	0.0191	0.1891	-0.0204	-0.0176	0.2759	0.0139	0.3046	-66.7142	-55.9091	-40.0975
18	1.1182	-0.6246	-2.2833	0.6147	1.2105	7.756	0.0249	0.1111	-0.107	-0.0481	-0.059	0.0949	0.1142	-0.2425	0.1156	0.1695	-0.0323	-0.0079	0.1861	0.0035	0.2675	-69.1802	-62.9219	-34.3444
19	6.0293	-2.2306	-4.3498	2.8145	2.1613	4.8677	-0.1153	-0.7575	0.4642	0.4792	0.2993	-0.131	0.2591	0.5136	-0.0239	0.4326	0.0647	-0.0143	0.3998	0.031	0.2643	-49.2058	-81.1627	-7.9435
20	1.2178	0.1359	-0.279	0.6731	1.0608	2.5189	-0.1102	-0.078	-0.2441	0.1192	0.035	-0.0019	0.3709	0.1908	0.0797	0.2866	0.0408	0.0182	0.1896	0.0254	0.3065	-49.1695	-84.7583	-32.4906
21	0.7482	0.4639	-0.3853	0.664	0.0829	1.0899	-0.0166	0.0342	-0.1342	-0.0782	-0.0521	-0.0122	0.0757	-0.0141	0.0806	0.2465	0.0384	-0.0417	0.2282	-0.0072	0.2944	-52.8774	-79.5013	-39.6602
22	3.2133	-1.0261	3.2641	2.357	0.7761	4.8967	0.2851	-0.345	-0.4359	0.1687	0.1165	0.2834	0.4131	-0.7533	-0.2541	0.2718	-0.0648	-0.018	0.3005	0.07	0.3988	-61.4531	-78.5821	-29.3544
23	1.0035	1.0355	-0.4224	1.4076	-1.5887	3.777	0.0975	-0.0107	0.2018	0.1276	0.0427	0.0558	-0.2189	-0.1576	-0.183	0.2085	0.0667	0.0257	0.2105	-0.0341	0.2993	-49.0214	-70.5749	-24.8915
24	1.0163	0.1475	-2.2159	1.2209	-0.9242	9.3817	0.1341	-0.0821	0.0102	0.1218	0.0728	-0.0726	-0.0505	-0.2998	-0.1547	0.1675	0.0464	-0.0562	0.2598	-0.014	0.334	-48.4287	-81.4172	-29.3111
25	0.5074	0.2057	-1.9117	0.5273	0.1363	8.7745	-0.0793	0.0269	0.0406	-0.0574	-0.0824	-0.0592	0.0215	0.0966	-0.0719	0.2065	0.0624	0.004	0.272	-0.0455	0.2633	-45.4581	-79.437	-27.5649
26	6.9751	0.2861	-1.1983	2.9862	-0.3281	1.7172	0.1796	-0.2731	-0.3634	0.2024	0.2902	-0.0211	0.1719	0.5506	0.2594	0.5715	-0.0717	0.097	0.5883	-0.0354	0.2781	-24.3644	-64.0797	1.1626
27	0.7455	-0.0585	-1.0132	1.134	-0.2472	1.9101	0.0547	-0.0646	-0.0825	-0.0322	-0.0852	-0.1757	-0.056	0.3111	0.0173	0.1915	0.0305	-0.0325	0.3382	0.0391	0.3468	-19.4473	-67.0695	-30.1825
28	0.6638	-0.2089	-0.0219	1.5817	-0.1373	0.0244	0.0853	0.1112	-0.0049	-0.1534	-0.1056	-0.0724	0.1788	0.0892	0.0385	0.2814	0.0348	-0.0175	0.3403	-0.0568	0.2898	-25.0939	-51.8535	-48.1066
29	0.3397	-0.0754	-0.0259	1.4992	-0.3587	0.137	-0.0281	0.0437	0.0177	0.001	-0.0994	-0.0723	-0.0059	0.0868	0.0159	0.2458	0.0452	0.0019	0.2474	-0.0469	0.3286	-27.991	-64.719	-35.0199
30	0.3538	-0.4128	0.07	1.5904	0.455	0.5702	0.0064	-0.0416	-0.1311	0.0432	-0.0205	0.0349	0.1227	0.1269	0.0304	0.2104	0.0157	0.0135	0.2674	0.0115	0.2815	-28.4591	-73.9597	-28.5193
31	1.0555	0.2619	-0.1944	0.7664	0.3891	8.7916	0.2933	-0.0721	-0.1557	-0.0046	0.1364	-0.0967	0.6363	-0.0142	-0.3667	0.1867	0.0151	-0.0404	0.1981	-0.013	0.3204	-22.2336	-65.811	-27.8199
32	0.6027	0.3574	-0.4725	0.7362	0.3101	2.261	0.0633	0.0154	-0.1016	0.0467	-0.0246	0.0469	-0.0716	0.2358	-0.3019	0.204	0.0821	0.0376	0.24	0.0217	0.237	-23.1294	-61.8905	-26.619
33	2.6985	1.3037	0.2179	2.9585	0.4538	1.9088	0.2036	-0.1085	-0.2753	-0.0046	-0.1885	0.4905	0.2991	-0.5314	0.0329	0.416	-0.1125	-0.05	0.4814	-0.0266	0.5527	-88.5488	-95.4045	-43.3297
34	1.8037	0.3378	0.279	2.7081	0.1058	1.6893	-0.0757	0.2714	-0.2269	-0.4235	0.0281	0.4576	0.1401	-0.2841	0.0723	0.3958	-0.0982	-0.0711	0.3948	-0.0629	0.4417	-80.8422	-94.858	-50.5814
35	2.6534	1.0954	0.0684	4.3475	-0.4853	4.1619	-0.067	0.2751	-0.7726	-0.3293	0.0345	0.6447	0.88	-0.6164	0.0319	0.4856	-0.0894	-0.0052	0.3098	-0.1318	0.6323	-74.7086	-104.8861	-49.6899
36	3.0723	1.4647	-0.6135	5.4452	0.4783	3.6193	-0.1007	0.1178	-0.7774	-0.2365	-0.1351	-0.1308	0.6957	0.5015	0.0576	0.4747	0.0178	0.0198	0.3376	-0.0715	0.6453	-63.8312	-104.4454	-49.1398
37	1.5789	0.1471	0.0708	6.3614	0.1257	3.1685	-0.0371	0.3923	-0.8056	-0.3639	-0.1134	0.0868	0.7094	0.1001	0.0577	0.6805	-0.0794	0.0593	0.3906	-0.0986	0.6881	-71.1745	-108.3456	-52.8042
38	0.3226	-0.7915	0.1071	6.2676	1.7832	1.5831	0.0036	0.4688	-0.5305	-0.7104	-0.091	0.6312	0.1939	-0.1622	0.0826	0.5001	-0.1246	-0.0152	0.5201	-0.2366	0.627	-74.0442	-102.294	-56.6557
39	1.3965	-0.104	-1.3426	0.7066	-1.2797	5.0438	-0.0752	0.3348	0.4555	-0.3473	-0.0747	0.3578	-0.6025	-0.843	-0.0904	0.6131	0.2206	-0.2695	0.7968	0.131	1.1136	-96.4432	-23.0572	-58.9114
40	2.7595	-0.7192	0.6619	2.0435	-0.3611	3.1905	0.0421	0.2578	0.2995	-0.2146	-0.0503	0.527	-0.6673	-0.5985	0.0139	0.471	0.1361	-0.1632	0.5089	0.0773	0.7134	-87.7105	-29.3514	-53.9972
41	1.9847	-0.4409	-0.1246	0.3485	-0.4409	2.3135	-0.0993	0.4102	0.266	-0.6555	0.1536	0.6098	-0.1659	-0.5244	0.0168	0.5647	0.0471	-0.297	0.7006	0.1093	0.7915	-92.3347	-36.5972	-63.6809
42	1.9924	-0.6516	0.6232	0.5543	-0.9205	2.9893	-0.1197	0.675	0.1671	-0.5532	0.055	0.6267	-0.0407	-0.502	-0.0573	0.5691	0.037	-0.3251	0.6625	-0.0208	0.7251	-90.87	-46.9189	-64.9027
43	7.4995	-3.7185	-0.4807	3.4419	-0.0266	6.1516	-0.3802	0.0675	0.8039	-0.2012	0.0976	1.1388	0.7012	-0.3859	0.4603	0.4508	-0.076	-0.1451	0.5698	-0.0657	0.7572	-94.6438	-53.452	-57.0332
44	1.193	-0.1172	0.8765	0.0238	-0.065	1.4082	-0.1433	0.0746	-0.078	-0.8795	-0.0529	0.7503	0.196	-0.6591	0.0477	0.6256	-0.0509	-0.3571	0.8497	-0.0385	0.8779	-93.4047	-50.8715	-66.3572
45	0.0899	0.0518	-0.022	0.0087	-0.0091	0.0116	0.2701	0.2584	-0.0993	-0.4589	-0.1266	0.325	0.2183	-0.5875	0.184	0.575	-0.0517	-0.3959	0.829	0.1093	0.6668	-91.4924	-43.429	-68.2608
46	4.1	-0.2983	-1.939	0.4188	1.0252	4.1176	-0.0026	-0.207	-0.0893	-0.4846	0.3405	-0.2853	-0.1801	0.4282	-0.3071	0.1907	-0.0136	-0.0082	0.4065	0.0142	0.4937	19.6603	-54.4065	-36.3514
47	4.3962	-0.8818	0.0764	2.3922	-0.3257	1.6115	-0.0548	-0.1593	-0.0165	0.1563	0.0273	-0.226	0.0363	0.1902	0.0291	0.204	-0.0026	0.0167	0.3376	-0.0023	0.3201	8.7032	-53.2774	-37.5164
48	8.1298	-1.9357	5.7233	4.3598	-4.4539	6.5277	0.6793	0.823	-0.1475	-0.6437	-0.4958	-0.2058	0.7945	0.4025	0.138	0.3527	0.1007	0.1415	0.4626	-0.0934	0.3071	15.9314	-53.8417	-51.755
49	2.9714	0.0619	-0.6126	2.3785	-0.0292	3.492	0.0859	0.3265	0.5889	-0.3653	-0.1456	-0.3556	-0.4689	0.307	0.0589	0.2946	-0.0104	0.0461	0.4253	0.1095	0.4741	5.6201	-38.4927	-52.2994
50	1.6345	-1.0494	-0.9718	2.7665	-1.012	1.8533	0.1198	0.231	-0.9459	0.4513	0.0699	0.1928	0.7007	0.1711	-0.2667	0.5998	0.1255	-0.0022	0.3494	0.0522	0.8755	-22.0874	-117.7359	-34.1279
51	2.1702	-0.5396	-0.3407	3.4778	0.5577	3.0222	-0.045	-0.2417	-0.5815	0.0997	0.01	0.1754	0.441	0.171	0.0392	0.3865	0.0406	0.0449	0.2718	0.0574	0.5768	-24.399	-105.2965	-34.4875
52	3.6447	0.5599	2.2031	2.7898	1.9763	5.9766	0.0483	-0.3124	-1.0609	0.4407	0.1496	0.6143	0.821	0.0108	-0.1261	0.5093	0.0265	0.0476	0.3454	0.0909	0.7319	-29.1744	-109.2062	-30.8672
53	1.6874	-0.1445	-0.2207	2.7895	0.7374	1.8053	0.0269	0.1788	-0.4838	0.0728	-0.1763	0.1523	0.3267	0.0296	0.1407	0.3608	0.1061	-0.0279	0.3175	-0.0165	0.5847	-16.2076	-106.4817	-42.5984
54	3.6768	-1.5757	-2.5701	4.4746	1.3891	4.6024	0.5863	1.3033	-0.1571	-0.4989	-0.7066	0.2576	-0.0458	-0.1528	-0.2262	0.4355	0.1969	0.0731	0.4779	0.0053	0.4198	-13.5924	-92.1425	-52.5098
55	0.615	-1.0715	-1.3205	3.886	1.2847	3.3604	0.1905	-0.0323	-0.7083	-0.0556	-0.2818	-0.284	0.5735	0.5831	-0.052	0.3386	0.1355	-0.0072	0.3084	0.0301	0.6201	-9.4105	-102.2724	-41.6038
56	2.0389	-0.5342	-0.8154	2.3541	-1.295	5.3698	0.0324	0.2653	-0.1358	-0.0182	0.0686	-0.3263	-0.07	0.39	-0.2012	0.3538	0.1009	0.042	0.3689	-0.0115	0.5609	-6.5422	-92.0164	-43.5565
57	8.0857	-0.49	0.2906	0.4464	-0.1839	1.9478	0.0016	-0.2186	-0.0205	-0.3407	-0.0602	-0.7452	0.1786	0.4833	0.1013	0.4309	0.1679	0.0401	0.4607	0.0273	0.693	-5.3379	-100.771	-45.4788
58	9.8972	-2.5689	-3.7158	3.8642	0.5107	3.6094	-0.0522	0.508	-1.008	-0.4565	-0.1096	0.1333	0.1546	0.139	0.2388	0.4657	0.0847	-0.0364	0.2999	-0.1093	0.4876	-12.3417	-102.3383	-48.578
59	0.235	-0.2649	0.6941	1.7957	-0.2151	2.2614	0.4424	0.1646	0.477	-0.2209	-0.3256	-0.5824	-0.6576	0.3916	-0.0734	0.6519	-0.1628	0.0822	0.3737	0.1117	0.6857	-25.4048	4.1022	-53.0362
60	3.2008	0.7656	-0.6016	3.6182	-1.3856	4.8982	0.2156	-0.2054	0.334	0.1503	-0.1608	-0.3676	-0.8411	0.4925	0.0013	0.493	-0.0678	0.0221	0.3115	0.0518	0.4183	-30.1095	-6.4526	-49.0789
61	4.2817	2.8138	-0.123	3.9475	-2.915	3.8237	-0.3976	0.3768	0.3623	-0.3236	0.0136	-0.4731	-0.466	0.6601	0.4584	0.5054	-0.1086	0.0626	0.4146	0.0519	0.5005	-25.5204	-2.7471	-57.4697
62	2.4247	0.7858	-0.4605	2.1115	-1.1541	2.5958	0.0693	0.283	0.4888	0.2689	-0.0409	0.1387	-0.5817	0.0463	0.002	0.4804	0.0593	0.0364	0.288	0.0715	0.4	-36.9474	-6.1278	-58.6956
63	3.3911	-0.6538	-0.0448	2.66	-2.8361	4.7389	0.252	0.8332	0.5799	-0.3787	-0.2288	0.5176	-0.4566	-0.1803	-0.0298	0.5083	0.0586	0.0012	0.5	0.1866	0.4095	-45.9116	-7.5926	-66.466
64	2.5104	0.8321	0.5354	2.5524	-1.6498	4.212	-0.0517	0.5133	0.3234	-0.1474	0.1947	0.3052	-0.3163	-0.3859	-0.0989	0.4581	0.0538	0.0051	0.4277	0.1082	0.3828	-47.2757	-8.1506	-64.4433

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 33 through 52 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 53 through 121 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 122 through 205 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 206 through 236 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 237 through 258 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 259 through 297 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 33 through 62 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 63 through 107 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 108 through 205 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 206 through 218 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 219 through 255 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 256 through 272 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 273 through 297 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 31 through 52 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 53 through 89 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 90 through 121 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 122 through 255 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 256 through 297 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 33 through 52 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 53 through 121 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 122 through 205 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 206 through 218 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 219 through 255 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 256 through 272 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 273 through 297 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 33 through 44 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 45 through 121 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 122 through 137 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 138 through 164 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 165 through 255 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 256 through 272 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 273 through 297 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 1 through 39 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 40 through 170 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 171 through 187 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 188 through 214 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 215 through 230 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 231 through 248 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 1 through 17 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 18 through 83 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 84 through 157 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 158 through 187 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 188 through 201 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 202 through 230 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 231 through 249 )
46	X-RAY DIFFRACTION	46	chain 'J' and (resid 1 through 17 )
47	X-RAY DIFFRACTION	47	chain 'J' and (resid 18 through 113 )
48	X-RAY DIFFRACTION	48	chain 'J' and (resid 114 through 148 )
49	X-RAY DIFFRACTION	49	chain 'J' and (resid 149 through 247 )
50	X-RAY DIFFRACTION	50	chain 'K' and (resid 1 through 17 )
51	X-RAY DIFFRACTION	51	chain 'K' and (resid 18 through 64 )
52	X-RAY DIFFRACTION	52	chain 'K' and (resid 65 through 83 )
53	X-RAY DIFFRACTION	53	chain 'K' and (resid 84 through 157 )
54	X-RAY DIFFRACTION	54	chain 'K' and (resid 158 through 170 )
55	X-RAY DIFFRACTION	55	chain 'K' and (resid 171 through 187 )
56	X-RAY DIFFRACTION	56	chain 'K' and (resid 188 through 214 )
57	X-RAY DIFFRACTION	57	chain 'K' and (resid 215 through 230 )
58	X-RAY DIFFRACTION	58	chain 'K' and (resid 231 through 248 )
59	X-RAY DIFFRACTION	59	chain 'N' and (resid 1 through 17 )
60	X-RAY DIFFRACTION	60	chain 'N' and (resid 18 through 83 )
61	X-RAY DIFFRACTION	61	chain 'N' and (resid 84 through 99 )
62	X-RAY DIFFRACTION	62	chain 'N' and (resid 100 through 148 )
63	X-RAY DIFFRACTION	63	chain 'N' and (resid 149 through 187 )
64	X-RAY DIFFRACTION	64	chain 'N' and (resid 188 through 247 )

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