PDB-3ptx: Crystal Structure of a vesicular stomatitis virus nucleocapsid-po...

ID or keywords:

Entry

Database: PDB / ID: 3ptx

Title

Crystal Structure of a vesicular stomatitis virus nucleocapsid-polyA complex

Components

Nucleoprotein
RNA (45-MER)

Keywords

VIRAL PROTEIN/RNA / RNA / nucleocapsid / VIRAL PROTEIN-RNA complex

Function / homology

Function and homology information

RNA replication / helical viral capsid / viral transcription / viral nucleocapsid / host cell cytoplasm / ribonucleoprotein complex / RNA binding
Similarity search - Function

Biological species

Vesicular stomatitis Indiana virus

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 3 Å

Authors

Luo, M. / Green, T.J. / Rowse, M.

Citation

Journal: J.Virol. / Year: 2011
Title: Access to RNA Encapsidated in the Nucleocapsid of Vesicular Stomatitis Virus.
Authors: Green, T.J. / Rowse, M. / Tsao, J. / Kang, J. / Ge, P. / Zhou, Z.H. / Luo, M.

History

Deposition	Dec 3, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 12, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Feb 21, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3ptx.cif.gz	904.3 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3ptx_validation.pdf.gz	520.9 KB	Display	wwPDB validaton report
Full document	3ptx_full_validation.pdf.gz	704.4 KB	Display
Data in XML	3ptx_validation.xml.gz	95.5 KB	Display
Data in CIF	3ptx_validation.cif.gz	129.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/pt/3ptx ftp://data.pdbj.org/pub/pdb/validation_reports/pt/3ptx	HTTPS FTP

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Related structure data

Related structure data	3ptoC 3pu0C 3pu1C 3pu4C C: citing same article (ref.)
Similar structure data	3pu0-1 3pu4-1 3pto-1 3pu1-1 2qvj-1 2gic-1 3pmk-1 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	#121 - Jan 2010 70S Ribosomes similarity (1) #130 - Oct 2010 Riboswitches similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1) #157 - Jan 2013 Transfer-Messenger RNA similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #229 - Jan 2019 Fluorescent RNA Aptamers similarity (1) #253 - Jan 2021 Expressome similarity (1) #260 - Aug 2021 Ribonuclease P similarity (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (1) #15 - Mar 2001 Transfer RNA similarity (1) #249 - Sep 2020 SARS-CoV-2 RNA-dependent RNA Polymerase similarity (1) #10 - Oct 2000 Ribosome similarity (1) #210 - Jun 2017 Adenine Riboswitch in Action similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #105 - Sep 2008 Ribonuclease A similarity (1) #226 - Oct 2018 Aminoglycoside Antibiotics and Resistance similarity (1) #245 - May 2020 Spliceosomes similarity (1) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (1) #65 - May 2005 Self-splicing RNA similarity (1) #98 - Feb 2008 Small Interfering RNA similarity (1) #62 - Feb 2005 Major Histocompatibility Complex similarity (5) #104 - Aug 2008 Selenocysteine Synthase similarity (1) #106 - Oct 2008 Poly(A) Polymerase similarity (1) #143 - Nov 2011 Toll-like Receptors similarity (1) #161 - May 2013 Ricin similarity (1) #227 - Nov 2018 Telomerase similarity (1) #230 - Feb 2019 Initiation Factor eIF4E similarity (1) #266 - Feb 2022 Oligosaccharyltransferase similarity (1) #81 - Sep 2006 Elongation Factors similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #99 - Mar 2008 Cadherin similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#121 - Jan 2010
70S Ribosomes
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Riboswitches
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Aminoacyl-tRNA Synthetases
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Transfer-Messenger RNA
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Cascade and CRISPR
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Transfer RNA
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SARS-CoV-2 RNA-dependent RNA Polymerase
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Ribosome
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Adenine Riboswitch in Action
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Zinc Fingers
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Ribonuclease A
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similarity (1)
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Small Interfering RNA
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Deposited unit

A: Nucleoprotein

B: Nucleoprotein

C: Nucleoprotein

D: Nucleoprotein

E: Nucleoprotein

R: RNA (45-MER)

hetero molecules

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

1

A: Nucleoprotein

B: Nucleoprotein

C: Nucleoprotein

D: Nucleoprotein

E: Nucleoprotein

R: RNA (45-MER)

hetero molecules

A: Nucleoprotein

B: Nucleoprotein

C: Nucleoprotein

D: Nucleoprotein

E: Nucleoprotein

R: RNA (45-MER)

hetero molecules

defined by author&software
514 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	166.414, 233.611, 73.453
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁2₁2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain A and (resseq 2:165 or resseq 171: 358 or resseq 366:422 )
2	1	1	chain B and (resseq 2:165 or resseq 171: 358 or resseq 366:422 )
3	1	1	chain C and (resseq 2:165 or resseq 171: 358 or resseq 366:422 )
4	1	1	chain D and (resseq 2:165 or resseq 171: 358 or resseq 366:422 )
5	1	1	chain E and (resseq 2:165 or resseq 171: 358 or resseq 366:422 )

#1: Protein	Nucleoprotein / NP / Nucleocapsid protein / Protein N Mass: 47332.750 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vesicular stomatitis Indiana virus / Gene: N / Plasmid: pET16b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P03521
#2: RNA chain	RNA (45-MER) Mass: 14769.299 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: Midland Reagent Company
#3: Chemical	ChemComp-IUM / URANYL (VI) ION Mass: 270.028 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: O₂U
Nonpolymer details	The IUM REPRESENT URNAYL (IV) IONS [UO2]2+ EVEN THOUGH THE OXYGEN ATOMS COULD NOT BE ACCURATELY ...The IUM REPRESENT URNAYL (IV) IONS [UO2]2+ EVEN THOUGH THE OXYGEN ATOMS COULD NOT BE ACCURATELY PLACED DUE TO LOW RESOLUTION OF THE STRUCTURE.

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.84 Å³/Da / Density % sol: 56.68 %
Crystal grow	Temperature: 293 K / pH: 4.5 Details: 5.5 % PEG 3350, 200 mM sodium chloride, 100mM sodium acetate, pH 4.5, vapor diffusion, hanging drop, temperature 293.0K

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Data collection

Diffraction	Mean temperature: 293 K
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 0.97917
Detector	Type: MAR 325 CCD / Date: Aug 8, 2008
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97917 Å / Relative weight: 1
Reflection	Resolution: 3→50 Å / Num. obs: 48171 / % possible obs: 82.5 % / Observed criterion σ(I): 2 / B_iso Wilson estimate: 71.23 Å²
Reflection shell	Resolution: 3→3.11 Å / % possible all: 33.5

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
MOLREP		phasing
PHENIX	1.6.1_357	refinement
PDB_EXTRACT	3.1	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3→40.96 Å / Occupancy max: 1 / Occupancy min: 0.62 / SU ML: 0.31 / σ(F): 0.07 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.25	1873	4.18 %
R_work	0.212	-	-
obs	0.213	44764	76.8 %
all	-	44764	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 59.84 Å² / k_sol: 0.3 e/Å³

Displacement parameters

B_iso mean: 117.89 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	36.0326 Å²	0 Å²	-0 Å²
2-	-	1.1962 Å²	0 Å²
3-	-	-	-37.2288 Å²

Refinement step

Cycle: LAST / Resolution: 3→40.96 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16517	990	20	0	17527

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	18018
X-RAY DIFFRACTION	f_angle_d	1.448	24627
X-RAY DIFFRACTION	f_dihedral_angle_d	19.576	6811
X-RAY DIFFRACTION	f_chiral_restr	0.101	2716
X-RAY DIFFRACTION	f_plane_restr	0.006	2984

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	3241	X-RAY DIFFRACTION	POSITIONAL
1	2	B	3241	X-RAY DIFFRACTION	POSITIONAL	0.039
1	3	C	3233	X-RAY DIFFRACTION	POSITIONAL	0.041
1	4	D	3241	X-RAY DIFFRACTION	POSITIONAL	0.043
1	5	E	3241	X-RAY DIFFRACTION	POSITIONAL	0.041

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 (%)
3.0001-3.0812	0.3601	51	0.2814	1151	X-RAY DIFFRACTION	27
3.0812-3.1719	0.3134	66	0.281	1475	X-RAY DIFFRACTION	35
3.1719-3.2742	0.2837	83	0.2847	1991	X-RAY DIFFRACTION	47
3.2742-3.3912	0.3204	107	0.2796	2596	X-RAY DIFFRACTION	61
3.3912-3.5269	0.2965	145	0.2563	3186	X-RAY DIFFRACTION	75
3.5269-3.6873	0.2925	158	0.2378	3581	X-RAY DIFFRACTION	84
3.6873-3.8815	0.3125	166	0.228	3826	X-RAY DIFFRACTION	89
3.8815-4.1245	0.2167	175	0.1968	3908	X-RAY DIFFRACTION	92
4.1245-4.4426	0.2443	180	0.1939	4032	X-RAY DIFFRACTION	95
4.4426-4.8891	0.2083	180	0.1693	4152	X-RAY DIFFRACTION	96
4.8891-5.595	0.2228	179	0.1738	4219	X-RAY DIFFRACTION	97
5.595-7.0433	0.2424	188	0.1965	4292	X-RAY DIFFRACTION	98
7.0433-40.9628	0.2352	195	0.2126	4482	X-RAY DIFFRACTION	98

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	3.4048	1.0232	3.6184	2.0765	1.8915	6.0632	-0.076	1.2598	-0.0579	-1.3889	0.0674	-0.4516	-0.4172	2.0011	-0.2022	0.5218	0.2889	0.2305	0.47	-0.2235	0.7154	-18.6661	56.2558	76.0384
2	0.1818	-0.2937	-0.1685	-0.5496	0.2808	0.8227	1.3176	-0.4111	1.1062	-0.7803	-1.0612	-0.7559	-0.4918	0.0348	-0.0192	1.3737	0.7973	0.3149	0.5938	0.3842	1.1332	-51.2197	45.0333	51.3724
3	0.5603	-0.0204	0.1802	0.6429	-0.1091	0.0526	0.0354	1.1312	0.1515	-1.0996	0.6283	-0.2917	0.6099	-0.9392	-0.0003	1.1778	0.3472	0.1544	1.6048	0.3716	0.7711	-50.6774	31.7103	30.9363
4	0.4382	0.6289	-0.0786	1.0714	-0.833	0.7656	-0.5303	1.027	0.6971	-1.2055	0.767	1.0701	1.0975	-2.0083	0.0096	0.6796	0.1365	0.1933	1.7075	0.4205	1.1724	-64.3645	33.9942	51.2917
5	0.7031	0.2626	1.024	0.3571	0.5939	1.1903	0.5411	1.5815	0.3269	1.8653	-0.2335	1.1775	0.0743	-2.2843	-0.0288	1.3818	0.2173	-0.2552	1.4307	0.3542	0.9798	-51.3536	33.3291	26.7896
6	-0.1068	0.2559	-0.3412	-0.1072	-0.2654	2.0415	0.3147	-0.3281	0.1371	-0.0712	0.6865	-0.6157	0.0592	-0.055	-0.0022	1.0833	0.1167	0.3945	1.0925	0.4252	0.9188	-40.7462	21.103	39.0113
7	0.4468	0.6708	-1.07	1.1223	-0.3833	0.4753	0.0884	0.6857	1.644	-0.3598	0.6537	0.9348	-0.2695	-2.0104	-0.0015	0.4991	0.3089	-0.0207	0.8978	0.3952	0.767	-47.5915	31.3278	44.6848
8	-0.5747	3.3534	2.6776	-1.1317	2.8139	0.8711	0.0182	-0.0222	-0.3028	-0.9495	0.7676	0.1615	0.239	-0.7667	0.1071	0.3519	0.5631	0.2745	0.787	0.241	0.6467	-45.7442	31.515	62.7868
9	2.5182	-0.1559	1.0162	0.6094	-0.9417	2.1667	0.5858	0.5204	0.7044	-0.0803	-0.3789	-0.1636	-0.8523	-0.4765	0.0001	0.5759	0.3745	0.275	0.7685	0.1701	0.637	-31.6323	26.1127	70.7253
10	4.1164	2.7736	-1.4569	1.9866	-1.4031	1.3142	-0.4315	4.5696	0.3534	-1.5676	1.7892	0.6081	0.6408	-1.7791	0.0351	0.8155	-0.0123	0.2996	1.0573	0.1401	0.7581	-52.3865	5.2707	86.1075
11	0.0602	-0.0095	-0.1585	0.1215	-0.0378	0.2991	0.5514	2.2288	-1.4105	-0.2413	-1.799	1.1287	-0.9297	-1.3725	-0.0006	0.7116	-0.2889	0.3655	1.5727	0.1406	1.4386	-37.9255	12.3319	98.5466
12	1.4505	-0.7152	1.488	3.2853	-2.4823	2.8404	-0.098	-0.4636	-0.4109	0.0453	0.0388	-0.1796	0.7455	0.0605	0.0005	0.5244	0.2336	0.346	0.6637	0.212	0.8779	-27.0178	20.769	78.0345
13	1.2672	-0.5224	0.5086	0.5562	-0.3233	1.2547	0.1411	1.0472	0.4366	0.234	-0.6861	-0.0257	-0.5727	1.0123	-0.0178	0.8329	-0.1632	0.1342	0.5365	-0.1488	0.7237	18.2053	56.1738	76.1182
14	0.5841	-0.2731	-0.3914	0.0715	0.2445	0.2573	-0.1188	-0.1166	0.7099	0.2711	-0.1839	-0.742	-0.1033	1.3803	0.0002	1.1958	-0.2031	0.2719	0.4325	0.137	1.1753	-14.6931	66.007	51.3262
15	0.4907	-1.3537	0.6405	1.4654	-0.7433	0.3716	0.3755	1.0682	0.2664	-0.439	0.0183	0.6577	-0.7449	0.1516	0.0001	1.1444	0.2355	0.1804	1.4082	0.1648	0.863	-21.9567	54.8288	30.8888
16	0.0761	-0.4212	-0.0874	0.3948	0.015	0.0245	-0.8524	0.1298	0.8149	1.197	0.4743	0.3116	-0.1534	-1.0133	0.0008	0.9155	0.3754	0.2594	1.1311	0.023	1.3614	-31.3504	64.8738	50.7918
17	0.8573	-0.1279	0.5256	0.1546	-0.4511	0.3382	3.1238	1.6523	0.9217	0.5331	-1.4446	0.4859	-0.6736	-1.1785	0.0192	1.2659	0.0146	0.3744	0.7933	0.3996	0.9758	-21.6783	55.8897	26.0768
18	0.897	0.1046	-0.36	0.9247	-1.098	1.273	0.6272	-0.2135	0.4573	-0.1962	0.1127	-0.8453	1.2315	0.546	0.0069	1.0833	0.3678	0.5601	0.8743	0.103	0.7855	-18.8352	40.9878	41.4324
19	1.958	1.6286	-0.3615	3.9856	-4.6505	6.6665	-1.5318	2.8854	-2.2368	-2.1516	1.8579	0.7333	2.3531	-0.3234	0.9071	-0.1108	0.387	0.4911	0.5481	0.1022	0.9283	-19.465	39.6581	34.5729
20	0.8431	1.2548	0.3756	-1.4961	0.4095	1.4875	0.0611	0.2302	0.2407	0.2582	0.1524	0.2875	-0.4016	0.0235	-0.0004	0.8505	0.3345	0.2412	0.403	0.1027	0.6547	-19.0262	52.4081	58.4187
21	0.5025	1.5127	-0.2356	1.6029	-0.0021	0.3819	0.2888	0.3698	0.3001	-0.4317	-0.1539	-0.378	-0.363	0.4255	0.0005	0.6772	0.2405	0.1981	0.4399	0.0039	0.6931	-9.9131	39.2517	70.7502
22	2.0326	-0.6525	-2.0791	0.4316	0.6883	2.2582	1.31	2.5636	0.0051	-2.0067	0.2409	-0.2416	-1.9085	-2.1512	-0.0044	0.8101	0.1081	0.3927	0.6724	0.2186	0.9417	-38.5791	34.5468	86.4976
23	0.498	0.2068	-0.6183	0.162	-0.3706	-0.0312	1.0661	0.599	-1.0509	-0.362	-1.2745	0.1893	0.3877	1.365	0.0006	1.2914	0.3914	0.4834	0.8833	0.2921	1.0062	-17.1709	37.5115	90.5003
24	2.9861	0.1612	-1.8532	2.3146	-1.1023	1.3112	-0.0696	-0.1604	-0.7239	0.5007	0.5028	-0.4235	0.6484	0.0834	0.0098	0.5898	0.2735	0.1774	0.4131	0.0387	0.7911	-7.126	29.9229	74.6885
25	1.2586	-0.1783	-0.5074	0.504	0.0102	0.5878	0.567	0.6186	0.3344	-0.1149	-0.7462	0.0017	0.7979	0.5437	-0.0048	0.8024	-0.3169	-0.1279	0.6525	-0.171	0.8516	48.14	35.008	76.0621
26	0.0331	-0.363	0.6043	0.4002	-0.3561	0.3485	-0.2709	-0.5277	-0.2993	0.1591	0.7103	-1.1009	-1.8473	0.686	-0.0037	1.2835	-0.5985	0.393	0.7162	-0.2175	0.9837	27.0014	62.1301	51.3454
27	0.2132	-0.1268	-1.8119	1.149	-0.8739	1.6463	1.0102	1.4912	0.9482	-0.3303	-0.2398	0.1996	-0.4825	-0.3352	0.0002	1.2707	0.0193	0.1662	1.2639	0.1391	0.8172	14.5926	57.2781	30.8982
28	0.9253	0.1347	0.6684	-0.0025	0.049	0.3833	0.3877	-0.5466	0.7454	-0.1065	0.341	-0.5415	-1.468	-0.836	0.0004	1.4813	0.294	0.6328	0.79	0.1213	1.1847	12.2928	70.9841	51.2396
29	0.2347	-0.1857	0.7676	0.8601	0.0668	1.2412	1.0435	-0.9438	0.6968	-1.6338	-0.0339	-0.4624	-0.6496	-1.9242	-0.0114	1.0164	-0.0086	0.32	1.1983	0.376	0.8598	15.9126	58.4323	26.7523
30	0.9963	0.4908	0.2919	0.3321	-0.5122	1.5166	0.4975	-0.0402	-1.1406	-0.0898	0.0541	-0.5329	2.4789	-0.9597	0.0714	0.9671	-0.0209	0.5119	0.7736	-0.0781	0.6721	9.1288	44.155	41.4102
31	0.9129	-0.2111	0.2519	0.2843	-0.5378	0.4947	0.714	1.2393	-0.3228	0.5233	0.4334	1.4236	-0.4574	-1.5725	0.0295	0.9528	0.0484	0.7068	1.2777	0.2634	1.0835	7.9265	43.6932	34.8062
32	1.5892	-1.282	-1.4825	-0.1766	0.4769	1.4955	0.497	0.3209	0.4858	-0.2752	0.0104	0.1526	-0.6576	0.0028	-0.0013	1.1367	-0.2107	0.255	0.4856	0.0147	0.7825	15.5966	53.5344	58.4177
33	1.638	-0.0685	-0.5233	1.4577	0.2208	1.9148	0.1767	0.3972	-0.0293	-1.0596	0.005	-0.3683	-0.4796	0.376	-0.0001	0.8886	-0.1026	0.1687	0.2964	-0.0653	0.6233	15.4105	37.4957	70.7121
34	1.1008	-1.6633	-0.3088	4.1411	-0.6446	0.4889	0.7226	0.5276	-0.5111	-2.5568	-0.1731	0.292	-0.0097	-1.3493	0.0645	0.436	0.1568	0.3064	0.6506	-0.2049	0.5949	-10.6733	50.2278	86.5
35	0.1283	0.0788	0.4011	-0.0892	0.257	0.6754	1.1796	-0.3956	0.6777	-1.729	-0.3057	-0.7826	-1.0799	1.5074	-0.0001	1.3572	0.2054	0.4678	0.5124	-0.0655	0.8736	9.5871	40.3091	89.63
36	3.0833	-0.1801	-2.363	1.071	1.0771	1.6921	0.221	0.0722	-0.6895	0.1289	-0.0098	0.0084	0.2317	-0.7019	-0.0005	0.7949	-0.0544	0.1637	0.316	-0.0375	0.8101	12.2736	28.2724	74.6312
37	0.1851	-0.2213	-0.1378	0.2256	-0.3152	0.259	-0.0933	0.1664	0.3704	0.4504	-0.9477	-1.2685	0.1277	0.3831	-0.0011	0.5876	-0.0649	-0.3382	1.2629	-0.2013	0.8372	60.5387	-1.2704	77.7911
38	-0.2572	0.2717	0.1842	1.7466	-0.305	0.0147	0.3405	-0.1001	0.0075	1.1536	-1.0077	-0.6933	0.235	2.0038	-0.0106	0.2534	0.0162	-0.0607	2.0172	-0.2915	1.0286	58.5365	33.034	52.1109
39	0.7551	0.6924	-0.3256	0.449	0.063	0.404	0.1839	0.9742	0.2758	-1.4627	-0.1024	-0.0268	0.2744	0.8731	-0.0005	1.264	-0.3048	0.2261	1.2753	-0.0056	0.7586	45.6391	37.8545	30.8009
40	0.441	-0.1357	0.5904	-0.1366	-0.0178	0.5369	0.6232	0.2358	1.1144	-0.1014	-0.8975	-1.6696	-2.3165	0.8753	-0.0003	1.6474	-0.249	0.101	0.7663	-0.0879	1.3932	52.0672	50.058	50.6694
41	1.1427	1.8554	0.1062	4.2042	1.3145	1.4136	-2.3322	0.3012	0.6198	-2.4018	2.1554	0.7949	-1.3135	-0.1578	-0.0317	0.8498	-0.1898	0.5547	1.5402	-0.11	0.9128	45.7781	38.1099	26.5232
42	0.7073	0.3559	0.0258	0.5394	-1.0495	1.1681	0.0575	-0.2555	-0.7794	0.0083	0.253	0.262	1.282	-0.2318	0.0013	0.7386	-0.1887	0.0985	0.8813	-0.3155	0.6693	33.5609	29.8282	41.839
43	6.2537	-4.4188	-2.7997	6.3896	1.3837	1.0811	3.1161	2.1139	2.2881	-1.494	-3.0609	-0.5502	-0.2753	-1.8422	-0.0839	0.921	-0.0091	0.4045	0.6233	-0.2381	1.1394	32.1214	30.2219	34.2237
44	-0.3098	-1.4932	0.4898	0.8872	-1.6495	2.6039	0.1893	0.0737	0.2186	-0.1032	-0.0925	-0.1858	0.0706	0.4101	-0.0003	0.4895	-0.4451	0.1645	0.721	-0.1481	0.685	44.3738	34.3293	58.3352
45	2.1129	-0.0451	-0.4727	2.6161	0.4313	1.4387	-0.0239	0.8041	-0.4423	-0.8711	0.0261	-0.2524	0.0438	1.1665	-0.0063	0.4168	-0.4413	-0.0496	0.5084	-0.2515	0.6678	34.9712	21.4161	70.7071
46	1.6658	-2.4362	-2.0176	4.2886	3.2864	2.6136	1.7707	2.1788	-0.7349	-4.1166	-0.2611	-0.0409	-2.7284	-0.377	-0.03	1.0152	-0.0178	0.24	0.7068	-0.326	0.8428	20.6817	47.2391	84.999
47	0.6112	-0.1467	-0.0417	0.4165	0.1145	0.5266	-0.034	-0.5741	0.8731	-1.5618	0.3475	-0.7013	1.5057	-0.2339	-0.0039	1.128	-0.298	0.113	1.0156	-0.0019	1.1177	24.5783	33.2495	96.1184
48	3.3557	-0.1846	-1.3206	0.5977	-0.3436	2.5879	0.2824	-0.0668	-0.4801	0.1485	-0.1302	0.3099	0.0136	-0.6015	-0.0004	0.7291	-0.0743	0.0403	0.5294	-0.1778	0.7247	28.5813	18.4981	77.8843
49	1.2014	-1.1867	0.049	0.8798	0.0371	0.0685	-0.3638	0.6151	0.0241	-1.3101	-0.7959	0.3472	-1.19	0.2457	0.0009	0.9146	0.2756	0.3603	1.0431	0.0185	0.9087	-48.8788	34.7845	76.1426
50	0.2722	0.0802	-0.4787	1.0954	-0.2426	0.4935	1.1645	0.0508	-0.0923	-0.3239	0.1096	-0.0002	0.104	-0.2139	-0.0009	0.9206	0.5446	0.0474	1.4629	0.336	1.1022	-68.4618	6.4053	51.5385
51	0.5336	0.2239	0.1386	0.3987	0.3744	0.3664	-0.053	0.3977	-0.0373	-2.2045	0.0869	0.4647	-0.0069	-0.5716	0.001	1.9272	-0.2891	-0.467	2.1086	0.3513	1.0207	-60.1972	-3.893	31.0154
52	0.2852	-0.1265	0.4857	0.1777	-0.1496	0.3265	1.0837	-1.3023	-1.0584	-1.2849	-0.4457	0.1282	2.993	-0.4337	0.0048	1.5854	-0.319	-0.2671	1.4438	0.5041	1.6602	-72.416	-9.8129	51.0332
53	-0.0832	-0.0539	0.1065	0.1911	-0.2236	0.1329	-0.2867	0.0687	-0.119	1.2626	2.3246	0.7423	1.9168	-1.2296	-0.0039	1.394	0.2893	-0.3166	1.48	0.2247	1.2044	-61.1688	-3.3011	26.2164
54	0.4441	0.6317	1.2982	-0.0486	0.4395	1.2802	0.1031	-0.1702	0.2475	0.0356	-0.0377	-0.0369	-0.8325	-0.0258	0.0009	1.0942	0.017	0.0205	0.9286	0.546	0.8503	-45.6076	-6.4132	38.8724
55	-0.128	-0.1222	-0.0357	0.1963	-0.2611	0.0759	-1.1184	-0.1565	0.4338	-1.9279	0.766	0.9898	0.5986	-0.7077	0.0031	0.7107	-0.1622	-0.19	1.3127	0.2062	0.9546	-57.4016	-2.3942	44.7492
56	-0.784	1.2483	2.28	1.7298	1.3312	1.9331	0.3234	0.0108	-0.0739	-0.379	-0.0538	0.0909	0.3507	-0.6898	-0.0011	0.3218	0.0114	0.0322	1.3123	0.3053	0.8251	-55.9091	-1.1996	62.8419
57	1.8812	0.8879	0.2654	1.5219	0.1683	0.4642	0.0696	0.6857	0.6235	-0.4001	-0.0801	-0.0419	0.0034	-0.7504	-0.0004	0.3056	-0.0505	0.0818	0.7936	0.2458	0.7213	-41.3095	2.8796	70.6984
58	0.092	-0.17	-0.1631	0.1021	0.1065	0.0364	-0.8669	0.8369	0.2042	-3.2179	1.0665	-0.8693	1.0926	-0.4919	-0.0057	0.9397	-0.1505	0.0967	0.8518	0.2613	0.7427	-45.1548	-26.3638	85.0153
59	0.3131	-0.2145	-0.3047	0.1259	0.2018	0.3097	0.1603	0.9991	-0.4777	1.1067	1.0534	0.5251	-1.8509	-0.1946	-0.002	1.1096	-0.1903	-0.0084	0.8302	0.3456	1.3524	-39.5951	-13.1042	96.703
60	2.5771	-2.0173	1.7499	1.5928	-1.2743	2.0321	-0.0942	-0.3434	0.3603	0.2269	0.1885	-0.619	1.0216	0.3896	0.0041	0.313	-0.2025	0.1796	0.6379	0.0912	0.6707	-34.3563	1.3908	77.7943
61	2.2229	-1.7982	0.3772	0.4026	-1.1333	-0.0321	0.81	1.3105	-0.6765	-0.8583	-0.5491	0.3886	-0.6592	0.5386	-0.0016	1.4582	-0.2839	0.2726	1.3635	-0.1755	0.7683	28.2339	33.0209	53.8781
62	0.1923	-0.1883	-0.2163	0.08	0.0825	0.0592	-0.1528	1.7949	0.6443	-1.0012	0.8699	-0.4697	1.6517	1.8683	-0.0073	1.6992	0.02	0.3569	1.3497	0.0435	0.8066	-3.8244	49.32	52.6803
63	0.6308	1.2135	-0.1968	1.1638	-0.0596	-0.1649	-2.0372	0.3248	-0.2326	0.2649	1.3424	-0.2117	0.0342	0.0355	0.0027	1.4331	0.5142	0.2452	1.3366	0.287	0.7703	-25.505	37.9916	53.4721
64	0.1124	-0.1646	-0.1651	0.9984	-0.3864	0.3942	-0.8091	-1.2919	-0.6641	-1.4045	0.3992	-0.636	-0.3686	0.4994	0.0063	1.3146	0.2662	0.1013	1.6326	0.4611	0.9328	-43.493	16.127	53.5521
65	0.2597	-0.4971	-0.1563	0.5689	0.0486	0.2669	1.7654	-2.4313	-1.4838	0.7293	-0.7661	-2.5865	1.3835	0.3783	-0.0055	1.3403	-0.4707	-0.0954	2.0549	0.3823	0.9319	-43.797	-5.5934	53.0827

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(CHAIN A AND RESID 2:22)
2	X-RAY DIFFRACTION	2	(CHAIN A AND RESID 23:45)
3	X-RAY DIFFRACTION	3	(CHAIN A AND RESID 46:81)
4	X-RAY DIFFRACTION	4	(CHAIN A AND RESID 82:109)
5	X-RAY DIFFRACTION	5	(CHAIN A AND RESID 110:132)
6	X-RAY DIFFRACTION	6	(CHAIN A AND RESID 133:177)
7	X-RAY DIFFRACTION	7	(CHAIN A AND RESID 178:207)
8	X-RAY DIFFRACTION	8	(CHAIN A AND RESID 208:290)
9	X-RAY DIFFRACTION	9	(CHAIN A AND RESID 291:342)
10	X-RAY DIFFRACTION	10	(CHAIN A AND RESID 343:355)
11	X-RAY DIFFRACTION	11	(CHAIN A AND RESID 356:367)
12	X-RAY DIFFRACTION	12	(CHAIN A AND RESID 368:422)
13	X-RAY DIFFRACTION	13	(CHAIN B AND RESID 2:22)
14	X-RAY DIFFRACTION	14	(CHAIN B AND RESID 23:45)
15	X-RAY DIFFRACTION	15	(CHAIN B AND RESID 46:81)
16	X-RAY DIFFRACTION	16	(CHAIN B AND RESID 82:110)
17	X-RAY DIFFRACTION	17	(CHAIN B AND RESID 111:132)
18	X-RAY DIFFRACTION	18	(CHAIN B AND RESID 133:163)
19	X-RAY DIFFRACTION	19	(CHAIN B AND RESID 164:181)
20	X-RAY DIFFRACTION	20	(CHAIN B AND RESID 182:290)
21	X-RAY DIFFRACTION	21	(CHAIN B AND RESID 291:342)
22	X-RAY DIFFRACTION	22	(CHAIN B AND RESID 343:356)
23	X-RAY DIFFRACTION	23	(CHAIN B AND RESID 357:381)
24	X-RAY DIFFRACTION	24	(CHAIN B AND RESID 382:422)
25	X-RAY DIFFRACTION	25	(CHAIN C AND RESID 2:22)
26	X-RAY DIFFRACTION	26	(CHAIN C AND RESID 23:45)
27	X-RAY DIFFRACTION	27	(CHAIN C AND RESID 46:81)
28	X-RAY DIFFRACTION	28	(CHAIN C AND RESID 82:109)
29	X-RAY DIFFRACTION	29	(CHAIN C AND RESID 110:132)
30	X-RAY DIFFRACTION	30	(CHAIN C AND RESID 133:163)
31	X-RAY DIFFRACTION	31	(CHAIN C AND RESID 164:181)
32	X-RAY DIFFRACTION	32	(CHAIN C AND RESID 182:290)
33	X-RAY DIFFRACTION	33	(CHAIN C AND RESID 291:342)
34	X-RAY DIFFRACTION	34	(CHAIN C AND RESID 343:356)
35	X-RAY DIFFRACTION	35	(CHAIN C AND RESID 357:381)
36	X-RAY DIFFRACTION	36	(CHAIN C AND RESID 382:422)
37	X-RAY DIFFRACTION	37	(CHAIN D AND RESID 2:20)
38	X-RAY DIFFRACTION	38	(CHAIN D AND RESID 21:45)
39	X-RAY DIFFRACTION	39	(CHAIN D AND RESID 46:81)
40	X-RAY DIFFRACTION	40	(CHAIN D AND RESID 82:110)
41	X-RAY DIFFRACTION	41	(CHAIN D AND RESID 111:133)
42	X-RAY DIFFRACTION	42	(CHAIN D AND RESID 134:163)
43	X-RAY DIFFRACTION	43	(CHAIN D AND RESID 164:181)
44	X-RAY DIFFRACTION	44	(CHAIN D AND RESID 182:290)
45	X-RAY DIFFRACTION	45	(CHAIN D AND RESID 291:342)
46	X-RAY DIFFRACTION	46	(CHAIN D AND RESID 343:354)
47	X-RAY DIFFRACTION	47	(CHAIN D AND RESID 355:368)
48	X-RAY DIFFRACTION	48	(CHAIN D AND RESID 369:422)
49	X-RAY DIFFRACTION	49	(CHAIN E AND RESID 2:22)
50	X-RAY DIFFRACTION	50	(CHAIN E AND RESID 23:45)
51	X-RAY DIFFRACTION	51	(CHAIN E AND RESID 46:81)
52	X-RAY DIFFRACTION	52	(CHAIN E AND RESID 82:110)
53	X-RAY DIFFRACTION	53	(CHAIN E AND RESID 111:132)
54	X-RAY DIFFRACTION	54	(CHAIN E AND RESID 133:177)
55	X-RAY DIFFRACTION	55	(CHAIN E AND RESID 178:207)
56	X-RAY DIFFRACTION	56	(CHAIN E AND RESID 208:290)
57	X-RAY DIFFRACTION	57	(CHAIN E AND RESID 291:342)
58	X-RAY DIFFRACTION	58	(CHAIN E AND RESID 343:354)
59	X-RAY DIFFRACTION	59	(CHAIN E AND RESID 355:368)
60	X-RAY DIFFRACTION	60	(CHAIN E AND RESID 369:422)
61	X-RAY DIFFRACTION	61	(CHAIN R AND RESID 1:17)
62	X-RAY DIFFRACTION	62	(CHAIN R AND RESID 18:22)
63	X-RAY DIFFRACTION	63	(CHAIN R AND RESID 23:31)
64	X-RAY DIFFRACTION	64	(CHAIN R AND RESID 32:40)
65	X-RAY DIFFRACTION	65	(CHAIN R AND RESID 41:45)

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