PDB-6ea8: Structure of VACV poxin in pre-reactive state with nonhydrolyzabl...

Basic information

• Entry: Database: PDB / ID: 6ea8
• Title: Structure of VACV poxin in pre-reactive state with nonhydrolyzable 2'3' cGAMP
• Components: Protein B2
• Keywords: HYDROLASE / Vaccina virus / nuclease / cGAS / cGAMP / poxvirus / innate immunity

Function / homology

Function:

symbiont-mediated suppression of host innate immune response / nuclease activity / 2',3'-cyclic GMP-AMP binding / host cell cytoplasm / Hydrolases; Acting on ester bonds

Domain/homology:

Nucleopolyhedrovirus p26 protein / Poxin, virus

Component:

Chem-J2A / Chem-J2B / Poxin

• Biological species: Vaccinia virus WR
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.6 Å
• Authors: Eaglesham, J.B. / Kranzusch, P.J.
• Citation: Journal: Nature / Year: 2019; Title: Viral and metazoan poxins are cGAMP-specific nucleases that restrict cGAS-STING signalling.; Authors: Eaglesham, J.B. / Pan, Y. / Kupper, T.S. / Kranzusch, P.J.

History

Deposition	Aug 2, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 6, 2019	Provider: repository / Type: Initial release
Revision 1.1	Feb 20, 2019	Group: Data collection / Database references / Category: citation / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Feb 27, 2019	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3	Dec 11, 2019	Group: Derived calculations Category: pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list / struct_site / struct_site_gen Item: _pdbx_struct_assembly.details / _pdbx_struct_assembly.method_details / _struct_site.details / _struct_site.pdbx_num_residues
Revision 1.4	Mar 13, 2024	Group: Data collection / Database references / Derived calculations / Structure summary Category: chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity / pdbx_entity_nonpoly Item: _chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name

Assembly

Deposited unit

A: Protein B2

B: Protein B2

C: Protein B2

D: Protein B2

E: Protein B2

F: Protein B2

G: Protein B2

H: Protein B2

I: Protein B2

J: Protein B2

hetero molecules

Summary:

• 250 kDa, 10 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	249,572	13
Polymers	247,432	10
Non-polymers	2,140	3
Water	2,810	156

1

A: Protein B2

hetero molecules

C: Protein B2

Summary:

• defined by author&software
• Evidence: gel filtration
• 50.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	50,193	3
Polymers	49,486	2
Non-polymers	707	1
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_645	-x+1,y-1/2,-z	1

Calculated values:

Buried area	1050 Å2
ΔGint	-9 kcal/mol
Surface area	19470 Å2
Method	PISA

2

B: Protein B2

E: Protein B2

Summary:

• defined by author&software
• 49.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,486	2
Polymers	49,486	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	1_455	x-1,y,z	1

Calculated values:

Buried area	1100 Å2
ΔGint	-9 kcal/mol
Surface area	19540 Å2
Method	PISA

3

D: Protein B2

G: Protein B2

Summary:

• defined by author&software
• 49.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	49,486	2
Polymers	49,486	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	1080 Å2
ΔGint	-9 kcal/mol
Surface area	19590 Å2
Method	PISA

4

F: Protein B2

J: Protein B2

hetero molecules

Summary:

• defined by author&software
• 50.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	50,193	3
Polymers	49,486	2
Non-polymers	707	1
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	1030 Å2
ΔGint	-8 kcal/mol
Surface area	19660 Å2
Method	PISA

5

H: Protein B2

hetero molecules

I: Protein B2

Summary:

• defined by author&software
• 50.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	50,213	3
Polymers	49,486	2
Non-polymers	727	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_454	-x-1,y+1/2,-z-1	1

Calculated values:

Buried area	1020 Å2
ΔGint	-9 kcal/mol
Surface area	19760 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	59.428, 92.330, 257.088
Angle α, β, γ (deg.)	90.00, 93.66, 90.00
Int Tables number	4
Space group name H-M	P1211

Components

#1: Protein

A B C D E F G H I J
Protein B2

Details:

Mass: 24743.227 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Vaccinia virus WR / Strain: Western Reserve / Gene: VACWR184, B2R / Production host: Escherichia coli (E. coli) / References: UniProt: Q01225

#2: Chemical

A-301 F-301 ChemComp-J2A / (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione / nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP

Details:

Mass: 706.542 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₀H₂₄N₁₀O₁₁P₂S₂

#3: Chemical

H-301 ChemComp-J2B / O-[(1R,2R,3R)-5-{[(S)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydro furan-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9H-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (R)-phosphorothioate / cleaved nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP

Details:

Mass: 726.574 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C₂₀H₂₈N₁₀O₁₂P₂S₂

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 156 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.84 ų/Da / Density % sol: 56.76 %
• Crystal grow: Temperature: 291 K / Method: vapor diffusion, hanging drop / Details: 100 mM NaOAc pH 4.8, 10-11% PEG-20,000

Data collection

• Diffraction: Mean temperature: 80 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.97918 Å
• Detector: Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 19, 2018
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97918 Å / Relative weight: 1
• Reflection: Resolution: 2.6→49.483 Å / Num. obs: 84690 / % possible obs: 99.1 % / Redundancy: 3 % / CC_1/2: 0.919 / R_pim(I) all: 0.051 / Net I/σ(I): 9.3
• Reflection shell: Resolution: 2.6→2.65 Å / Redundancy: 3 % / Mean I/σ(I) obs: 1.2 / Num. unique obs: 4369 / CC_1/2: 0.348 / R_pim(I) all: 0.844 / % possible all: 97.7

Processing

Software

Name	Version	Classification
PHENIX	(1.13_2998: ???)	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure: SAD / Resolution: 2.6→49.483 Å / SU ML: 0.39 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 31.01 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2523	1974	2.34 %	10
Rwork	0.2177	-	-	-
obs	0.2185	84267	98.46 %	-

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

Refinement step

Cycle: LAST / Resolution: 2.6→49.483 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15319	0	136	156	15611

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	15867
X-RAY DIFFRACTION	f_angle_d	0.513	21506
X-RAY DIFFRACTION	f_dihedral_angle_d	11.615	9240
X-RAY DIFFRACTION	f_chiral_restr	0.045	2284
X-RAY DIFFRACTION	f_plane_restr	0.003	2715

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.6003-2.6653	0.3908	141	0.3718	5676	X-RAY DIFFRACTION	96
2.6653-2.7374	0.4015	134	0.3412	5915	X-RAY DIFFRACTION	99
2.7374-2.8179	0.3213	143	0.3099	5873	X-RAY DIFFRACTION	99
2.8179-2.9089	0.3006	143	0.2948	5753	X-RAY DIFFRACTION	98
2.9089-3.0128	0.3133	142	0.3035	5856	X-RAY DIFFRACTION	98
3.0128-3.1334	0.3159	141	0.2751	5963	X-RAY DIFFRACTION	99
3.1334-3.276	0.3459	139	0.2541	5856	X-RAY DIFFRACTION	99
3.276-3.4487	0.2783	142	0.2329	5915	X-RAY DIFFRACTION	99
3.4487-3.6647	0.2378	138	0.2242	5929	X-RAY DIFFRACTION	99
3.6647-3.9476	0.2384	147	0.2165	5909	X-RAY DIFFRACTION	99
3.9476-4.3446	0.2374	133	0.1926	5775	X-RAY DIFFRACTION	97
4.3446-4.9728	0.2134	145	0.1596	5966	X-RAY DIFFRACTION	99
4.9728-6.2632	0.2206	148	0.1903	5946	X-RAY DIFFRACTION	99
6.2632-49.4915	0.2115	138	0.1895	5961	X-RAY DIFFRACTION	97

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	5.9786	-1.1091	1.6149	2.5308	0.1411	4.7112	0.509	-0.2185	-0.499	-0.2518	-0.2986	0.0137	0.3346	-0.5096	-0.2981	0.5101	-0.0259	-0.0098	0.3394	0.0331	0.5302	7.8426	-5.5469	-19.8395
2	4.5256	-0.2338	2.8928	3.9229	-1.931	6.5513	0.2938	-0.7245	-0.1797	0.1424	-0.0382	0.0965	0.0315	-0.695	-0.14	0.5023	0.0229	0.0149	0.5305	-0.0302	0.5731	3.982	-1.0018	-16.3431
3	3.5222	0.6934	1.7284	2.6734	-0.8041	4.0777	-0.1902	-0.402	0.8082	-0.0679	-0.0177	0.6203	-0.5416	-0.682	0.0814	0.5074	0.1533	0.0106	0.4706	-0.1663	0.7959	-6.0143	15.3332	-28.1116
4	5.6669	-1.4261	0.9721	2.7645	-0.3704	2.2916	0.0741	-0.3623	-0.1749	0.085	0.2981	0.0254	0.2575	-0.3654	-0.3938	0.4764	-0.0256	-0.0072	0.5976	-0.0298	0.5516	-23.5882	4.948	-42.5879
5	7.7158	1.371	1.7891	1.9699	0.3277	2.6651	0.2116	0.5227	-0.4621	-0.144	-0.0117	0.0355	0.3134	-0.1018	-0.1204	0.4527	0.0533	-0.0099	0.4483	-0.0809	0.5199	-13.2168	3.2761	-45.7746
6	4.9907	1.0831	1.4617	0.6412	-0.6359	2.5068	0.4154	1.1872	-0.5601	0.3828	-0.3703	-0.736	0.4092	0.8539	-0.175	0.5208	0.1598	0.0292	0.7398	-0.0867	0.8178	11.8955	6.1724	-42.4464
7	5.0763	0.2914	0.304	1.6049	0.3778	2.6002	0.4167	0.1807	-0.4016	0.1168	-0.2499	-0.209	0.5125	0.4131	-0.3057	0.4714	0.0946	-0.0263	0.4844	-0.0353	0.6212	1.3101	4.3338	-41.0613
8	5.6326	-1.5331	0.984	2.0681	0.3493	3.7346	0.5408	0.3284	0.3345	0.1488	-0.2898	-0.0126	-0.1884	-0.1139	-0.5876	0.6418	-0.0144	0.0335	0.5179	-0.0404	0.6695	6.4338	58.0108	-25.443
9	5.7563	1.3306	1.8769	2.0835	0.757	4.0217	0.6538	-0.0279	-1.012	-0.2663	0.1013	0.2019	0.9852	-0.3325	-0.5092	0.8294	0.0135	-0.2916	0.4824	-0.0598	0.9493	12.4385	44.8799	-24.1274
10	0.9642	-1.2333	1.0771	5.2066	-0.0102	2.2833	0.0098	0.6706	-1.5689	-0.3826	0.0338	0.4912	1.6809	-1.6786	0.0986	1.1255	-0.1116	-0.4198	0.8091	-0.1409	1.2912	2.4616	42.347	-28.8849
11	2.6738	-1.0021	0.5454	2.4487	-0.6853	1.4755	1.3592	0.5039	-1.9202	-0.3423	-0.5427	0.3599	1.0842	-0.0428	0.6474	0.9735	0.0981	-0.3358	0.6319	-0.2524	1.0709	10.3824	44.2589	-30.0317
12	3.7172	0.3981	1.1877	1.2784	0.3193	2.7311	0.4177	0.4222	-0.8791	-0.0957	-0.1698	-0.3629	0.6278	0.6844	-0.2568	0.7122	0.1766	-0.1314	0.4875	-0.1324	0.868	25.8885	49.8441	-25.2313
13	3.4916	2.7355	0.339	1.9114	-0.5718	1.9312	0.8771	1.5902	-1.244	0.5174	-0.5429	-1.1219	0.8747	1.4867	-0.2884	0.7438	0.3043	-0.1591	1.0347	-0.1136	1.0105	42.042	50.792	-23.6916
14	4.0635	0.7381	0.8184	2.0277	-0.0965	3.7545	0.7961	0.701	-0.8022	0.0616	-0.333	-0.2816	0.8758	0.8309	-0.3666	0.6831	0.2102	-0.06	0.5305	-0.0637	0.6838	31.3904	48.9685	-22.1744
15	3.2986	-0.8411	0.8824	2.5852	-1.2759	3.7596	-0.0767	0.9394	-0.3255	-0.1552	0.0634	0.2345	0.5684	-0.2793	0.015	0.5955	-0.0933	-0.0613	0.8956	-0.1036	0.6729	24.4841	2.7174	-64.5156
16	0.6166	1.7145	-1.0146	4.4468	-2.4103	7.7182	0.2412	0.6567	-0.0219	-0.0237	0.1355	0.5902	-0.9387	0.2891	-0.252	0.4972	0.1792	0.0331	0.9637	-0.0228	0.7215	16.8865	17.755	-58.3194
17	4.197	0.6765	-0.9442	2.5731	0.1335	4.0806	0.007	0.7688	0.1717	-0.2772	0.0322	0.0707	-0.1661	-0.0026	-0.0471	0.544	-0.054	-0.044	0.941	-0.0017	0.5944	25.8593	12.2359	-66.2999
18	1.0312	-0.6229	0.1098	0.2346	0.4347	2.4708	-0.0683	1.1291	0.7903	-0.7252	0.0576	-0.4478	-1.1687	0.6483	-0.0939	1.247	-0.1622	0.075	1.5637	0.3533	1.0081	31.5424	23.7227	-89.3638
19	0.6623	-0.5068	-0.7949	1.0319	0.2774	2.3449	-0.0142	1.202	0.7295	-0.7478	0.1484	-0.2406	-0.6246	-0.2513	-0.0741	0.842	-0.1005	0.0454	1.3007	0.1892	0.7866	27.4988	19.2847	-83.7998
20	3.0089	1.0269	-0.2883	3.0303	-0.8424	3.712	0.4806	1.2663	-1.0337	-0.4788	-0.0931	-0.1616	1.3893	0.2104	-0.3088	1.0231	0.1767	-0.28	1.0958	-0.2203	0.9701	-5.3917	46.7415	-45.9483
21	4.7013	0.0708	-0.1306	4.282	-0.0747	6.6064	0.4789	0.6612	-0.1327	-0.4105	-0.2977	0.135	0.3042	0.2131	-0.2865	0.7867	0.1973	-0.1011	1.0167	-0.0934	0.7167	-5.5029	57.5574	-44.3974
22	5.4612	0.5694	0.9043	0.5502	0.0227	0.5708	0.3326	1.3987	-0.4097	-0.8484	-0.4299	-0.1676	0.6538	0.2467	0.1986	1.0979	0.2334	-0.0219	1.3769	0.0076	0.7653	-3.0202	53.6328	-55.9501
23	1.9638	0.3648	-0.1293	0.855	-1.416	2.034	-0.1614	1.0569	0.3219	-0.642	-0.1448	-0.4041	-0.1231	1.2889	-0.0372	1.0117	0.1988	0.1154	1.9118	0.0814	0.83	0.8394	64.4702	-69.3194
24	1.6363	-0.3958	-0.1462	4.0425	-0.4679	0.7508	0.4857	0.5457	0.2644	-0.9528	-0.4692	-0.8871	-0.052	-1.2698	0.2581	1.2655	-0.022	-0.0999	1.871	0.3583	0.8449	14.1013	24.1314	-102.7024
25	1.7604	-1.75	0.5451	2.2692	-0.4952	0.1859	-0.1828	-0.6273	1.1206	0.4488	0.4873	0.2303	-0.3953	-0.465	0.0767	1.3673	0.092	-0.2275	1.6186	0.1693	0.8092	5.5895	24.9077	-89.6845
26	1.377	-0.4722	0.7789	1.8686	-0.1044	0.9327	-0.2311	0.3148	-0.0437	-0.2599	-0.0577	0.924	-0.5221	0.0812	-0.0739	1.1394	-0.0109	-0.1352	1.9796	0.2828	1.1532	-3.4353	17.4758	-90.8132
27	1.4566	-1.3496	0.0737	4.2092	-0.5135	3.943	0.0396	-0.0373	-0.0725	-0.7022	0.1974	0.7661	-0.0104	-0.4411	-0.2513	1.1015	-0.113	-0.2408	2.0056	0.2352	0.8616	6.1196	15.9812	-96.7565
28	1.5688	-1.3189	0.0769	2.3747	-0.4229	1.4528	0.457	0.2334	-0.0224	-0.2341	-0.1249	0.1547	-0.0197	-0.3593	-0.5555	1.2025	-0.1405	-0.1708	1.6769	0.2043	0.6743	16.1776	14.2774	-93.4086
29	2.8553	-2.3971	1.4022	2.7792	-0.016	1.7455	0.4423	0.0556	-0.724	-0.7827	0.2069	0.3652	1.3855	-0.136	-0.5777	1.2343	-0.0944	-0.1217	1.4543	0.0008	0.7444	18.7907	-3.652	-88.5049
30	4.2952	-0.2037	-0.7897	1.2317	0.1163	1.9078	0.9986	-1.0353	0.1836	0.1837	-0.9682	0.3843	0.4278	0.7488	0.0221	1.3939	-0.0679	-0.241	1.6974	-0.0298	0.8434	27.8139	-10.0344	-80.3684
31	1.9482	-0.3938	-0.1854	1.725	0.4979	1.0437	-0.2439	0.1168	-0.1819	-0.2304	-0.0711	0.0187	0.7487	-0.0285	0.0776	1.0765	0.0207	0.0133	1.4589	-0.0447	0.6263	28.3852	1.6028	-90.7066
32	1.1434	-0.7507	-0.2979	2.0201	0.5083	0.585	0.3302	-0.7063	-0.3347	-0.1997	0.1544	0.1624	0.6995	-0.0922	-0.5325	0.8417	-0.0649	-0.0873	1.3334	0.0483	0.6368	20.2803	3.6592	-86.8946
33	0.9072	0.4694	-0.5058	4.1648	-0.1127	0.551	0.2326	0.3026	-0.0081	-0.1805	0.0735	-0.2656	0.5765	0.0872	0.0169	1.0649	0.0674	-0.1227	1.6198	-0.2563	0.7475	-18.9384	70.479	-86.0192
34	4.9602	0.0267	-2.0768	3.4108	-3.0556	6.4931	-0.41	0.3128	-1.1538	-1.0839	-0.2591	-0.6881	2.0784	1.1125	-0.5144	0.953	0.1849	-0.059	1.816	0.0089	0.7369	-12.3427	67.4718	-83.1387
35	0.8113	-0.2768	-0.438	2.2298	-1.5232	3.156	-0.2965	-0.3326	1.3318	-0.1575	0.4974	0.3506	0.1995	-0.4349	-0.2788	1.1472	0.1239	-0.1444	1.4877	-0.069	0.6885	-23.0618	70.0218	-71.1833
36	2.181	-0.7156	-0.3051	1.9701	0.3454	2.2291	0.2466	0.72	-0.2696	-0.4689	0.0379	0.1735	0.9963	0.0059	-0.2942	1.2951	0.1302	-0.224	1.6458	-0.0132	0.7855	-21.5241	59.7364	-75.2276
37	3.7749	-1.9354	-0.5676	5.329	0.7483	2.4195	0.0717	-0.1811	-0.6894	-0.5727	0.6559	1.2699	0.3823	-1.0788	-0.534	1.2362	-0.0688	-0.3606	1.7785	0.063	0.9418	-29.3054	63.3117	-78.3049
38	1.7262	-1.8055	0.6875	3.0075	-0.2888	1.7797	0.6981	0.7983	-0.6426	-0.6478	-0.2062	-0.1942	1.2504	0.1444	-0.4615	1.5812	0.2625	-0.2236	1.7177	-0.0848	0.8827	-13.824	58.2628	-75.1014
39	1.1431	-1.6072	0.2751	2.2832	-0.8741	3.0861	0.1128	0.4763	-1.6053	-0.9997	0.2556	0.6681	1.8078	0.1094	0.1783	2.1773	0.3064	-0.1011	1.6899	0.0378	1.4968	-10.5988	37.6225	-66.8749
40	1.0483	0.5549	0.4742	2.6231	-1.0165	0.4758	0.2118	-0.2579	-1.0965	-0.7182	0.0878	-0.0744	1.4891	0.1879	-0.3051	1.7281	0.422	-0.1856	1.5631	-0.2106	0.9264	-7.5141	45.7221	-69.4521
41	1.8511	-0.7076	-1.0052	1.0092	-0.5185	1.6566	0.0702	-0.4013	-0.4197	-0.2534	-0.1353	0.346	-0.3299	-0.7259	-0.1177	1.6718	0.0906	-0.4926	2.1492	0.2438	1.0804	-6.9663	19.4925	-116.6152
42	1.0691	-0.5927	-0.5523	0.2513	0.2547	-0.0241	0.1367	-0.2698	-0.0625	0.0329	0.0352	0.279	0.1757	0.0396	-0.0285	1.9566	0.0002	-0.3576	1.8525	0.2169	0.8557	0.7492	21.8291	-123.8678
43	3.3979	-1.1784	-2.2876	2.2065	0.2854	2.9302	0.3196	-0.372	0.2337	-0.7919	-0.0659	-0.1257	0.0311	0.568	-0.2392	1.6243	0.0358	-0.2511	1.9605	0.2014	0.8738	2.1453	24.0877	-121.5545
44	2.5808	0.758	2.6114	0.6195	1.3648	3.1199	-0.3393	0.0562	-0.6572	-0.4427	-0.1869	-0.3684	0.2943	1.8949	-0.0807	2.2625	0.3402	-0.0532	1.841	0.1118	1.0906	7.2486	9.2844	-146.1749
45	0.1398	-0.3448	0.4676	1.5772	0.2206	0.1767	-0.1475	0.0801	-0.0987	-1.8805	0.0479	-0.6923	0.2497	0.3243	0.281	2.2988	0.3199	-0.3125	1.6065	0.1104	0.8588	2.1828	12.3259	-139.0522
46	4.3612	-0.8388	1.4865	3.6869	0.5536	4.5708	0.2552	0.987	0.3879	-0.5353	-0.0783	-0.6411	0.44	0.9122	-0.1944	0.6816	0.1373	0.0855	0.5078	-0.0401	0.6512	44.6954	42.9399	-3.5345
47	2.7292	-0.7203	1.0688	4.4536	-2.8401	5.7085	0.1965	0.0313	-0.2535	-0.1383	0.003	0.1781	0.3065	0.007	-0.1482	0.5607	0.0113	-0.0746	0.2654	-0.0337	0.6303	30.6502	44.0391	0.5014
48	1.8029	-1.3112	2.0131	4.2694	-3.1876	5.5603	0.0863	-0.0625	-0.0317	0.1106	0.024	0.2302	0.2665	-0.0868	-0.0718	0.4799	-0.0163	0.0303	0.2438	-0.0595	0.5744	30.4213	50.512	-0.0182
49	0.5994	-0.5755	0.1748	4.0185	-2.3212	2.5616	-0.1233	0.2539	0.2265	-0.1525	0.0178	0.7784	-0.2919	-0.3205	-0.1251	0.5924	0.0605	-0.0157	0.32	-0.0839	0.7282	21.5068	68.6661	-14.6409
50	1.0837	-1.1891	1.6173	3.5364	-0.323	2.3661	0.0951	-0.1891	-0.1944	-0.1559	0.0836	0.351	-0.0257	-0.4994	-0.1309	0.5562	-0.0118	-0.0411	0.2853	-0.0294	0.6501	24.1234	58.9661	-9.9444
51	2.5871	0.4116	-1.0415	2.6467	1.0674	0.8005	0.1866	-0.2743	-0.2937	0.5916	0.0576	-0.4382	0.7288	0.2305	-0.1359	1.7075	0.0435	-0.4387	1.628	0.0751	0.9272	-10.1508	21.0648	-155.8906
52	3.5577	0.3263	-1.6723	3.9147	-0.7683	3.0668	0.1583	0.24	0.0822	0.587	0.0136	-0.1133	0.9355	-0.3171	-0.2248	1.5517	-0.0623	-0.3305	1.5557	0.1402	0.8057	-15.2449	22.0096	-153.0351
53	0.221	0.0996	0.7504	0.3565	-0.8502	0.9073	0.1767	-0.6526	-0.5944	0.9764	0.0234	0.4943	0.6857	-0.8986	-0.2206	2.4727	-0.335	-0.2795	1.8226	0.372	1.0902	-17.2239	9.3216	-132.1905

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 0 through 49 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 50 through 98 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 99 through 194 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 0 through 49 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 50 through 133 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 134 through 163 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 164 through 194 )
8	X-RAY DIFFRACTION	8	chain 'D' and (resid 0 through 29 )
9	X-RAY DIFFRACTION	9	chain 'D' and (resid 30 through 70 )
10	X-RAY DIFFRACTION	10	chain 'D' and (resid 71 through 87 )
11	X-RAY DIFFRACTION	11	chain 'D' and (resid 88 through 98 )
12	X-RAY DIFFRACTION	12	chain 'D' and (resid 99 through 133 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 134 through 163 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 164 through 194 )
15	X-RAY DIFFRACTION	15	chain 'E' and (resid 0 through 37 )
16	X-RAY DIFFRACTION	16	chain 'E' and (resid 38 through 49 )
17	X-RAY DIFFRACTION	17	chain 'E' and (resid 50 through 117 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 118 through 163 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 164 through 194 )
20	X-RAY DIFFRACTION	20	chain 'G' and (resid 1 through 37 )
21	X-RAY DIFFRACTION	21	chain 'G' and (resid 38 through 98 )
22	X-RAY DIFFRACTION	22	chain 'G' and (resid 99 through 117 )
23	X-RAY DIFFRACTION	23	chain 'G' and (resid 118 through 194 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 1 through 24 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 25 through 37 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 38 through 49 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 50 through 98 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 99 through 117 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 118 through 137 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 138 through 150 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 151 through 163 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 164 through 194 )
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 0 through 9 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 10 through 24 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 25 through 37 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 38 through 66 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 67 through 98 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 99 through 117 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 118 through 147 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 148 through 194 )
41	X-RAY DIFFRACTION	41	chain 'J' and (resid 1 through 37 )
42	X-RAY DIFFRACTION	42	chain 'J' and (resid 38 through 66 )
43	X-RAY DIFFRACTION	43	chain 'J' and (resid 67 through 124 )
44	X-RAY DIFFRACTION	44	chain 'J' and (resid 125 through 164 )
45	X-RAY DIFFRACTION	45	chain 'J' and (resid 165 through 194 )
46	X-RAY DIFFRACTION	46	chain 'C' and (resid 0 through 29 )
47	X-RAY DIFFRACTION	47	chain 'C' and (resid 30 through 70 )
48	X-RAY DIFFRACTION	48	chain 'C' and (resid 71 through 137 )
49	X-RAY DIFFRACTION	49	chain 'C' and (resid 138 through 163 )
50	X-RAY DIFFRACTION	50	chain 'C' and (resid 164 through 194 )
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 1 through 59 )
52	X-RAY DIFFRACTION	52	chain 'I' and (resid 60 through 124 )
53	X-RAY DIFFRACTION	53	chain 'I' and (resid 125 through 194 )