PDB-5i4a: X-ray crystal structure of Marinitoga piezophila Argonaute in com...

ID or keywords:

Entry

Database: PDB / ID: 5i4a

Title

X-ray crystal structure of Marinitoga piezophila Argonaute in complex with 5' OH guide RNA

Components

Argonaute protein
RNA (5'-R(*UP*AP*UP*AP*CP*AP*AP*CP*CP*UP*AP*CP*UP*U)-3')

Keywords

RNA BINDING PROTEIN/RNA / Argonaute / 5' OH / Guide RNA / RNA BINDING PROTEIN-RNA complex

Function / homology

Function and homology information

Hydrolases; Acting on ester bonds; Site specific endodeoxyribonucleases: cleavage is not sequence specific (deleted sub-subclass) / DNA endonuclease activity / DNA binding / RNA binding / metal ion binding / cytoplasm
Similarity search - Function

Biological species

Marinitoga piezophila (bacteria)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 1.949 Å

Authors

Doxzen, K.W. / Kaya, E. / Knoll, K.R. / Wilson, R.C. / Strutt, S.C. / Kranzusch, P.J. / Doudna, J.A.

Funding support

United States, 1items

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2016
Title: A bacterial Argonaute with noncanonical guide RNA specificity.
Authors: Kaya, E. / Doxzen, K.W. / Knoll, K.R. / Wilson, R.C. / Strutt, S.C. / Kranzusch, P.J. / Doudna, J.A.

History

Deposition	Feb 11, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 30, 2016	Provider: repository / Type: Initial release
Revision 1.1	Apr 13, 2016	Group: Database references
Revision 1.2	Jun 15, 2016	Group: Database references
Revision 1.3	Jul 6, 2016	Group: Data collection
Revision 1.4	Nov 20, 2019	Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / pdbx_struct_oper_list Item: _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.5	Mar 6, 2024	Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5i4a.cif.gz	576 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5i4a_validation.pdf.gz	468.3 KB	Display	wwPDB validaton report
Full document	5i4a_full_validation.pdf.gz	485.7 KB	Display
Data in XML	5i4a_validation.xml.gz	53.1 KB	Display
Data in CIF	5i4a_validation.cif.gz	77.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/i4/5i4a ftp://data.pdbj.org/pub/pdb/validation_reports/i4/5i4a	HTTPS FTP

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Related structure data

Similar structure data	6dtt-d 5ux0-1 5ux0-2 6chj-d 1rov-d 5l6m-2 3pd6-2 4x4p-1 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	#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) #98 - Feb 2008 Small Interfering RNA similarity (3) #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) #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) #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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Deposited unit

A: Argonaute protein

B: RNA (5'-R(*UP*AP*UP*AP*CP*AP*AP*CP*CP*UP*AP*CP*UP*U)-3')

C: Argonaute protein

D: RNA (5'-R(*UP*AP*UP*AP*CP*AP*AP*CP*CP*UP*AP*CP*UP*U)-3')

165 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Argonaute protein

B: RNA (5'-R(*UP*AP*UP*AP*CP*AP*AP*CP*CP*UP*AP*CP*UP*U)-3')

defined by author
82.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Argonaute protein

D: RNA (5'-R(*UP*AP*UP*AP*CP*AP*AP*CP*CP*UP*AP*CP*UP*U)-3')

defined by author
82.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	50.883, 75.420, 102.215
Angle α, β, γ (deg.)	110.87, 90.55, 90.09
Int Tables number	1
Space group name H-M	P1

#1: Protein	Argonaute protein / MpAgo Mass: 76190.242 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Marinitoga piezophila (strain DSM 14283 / JCM 11233 / KA3) (bacteria) Strain: DSM 14283 / JCM 11233 / KA3 / Gene: Marpi_0405 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: H2J4R4
#2: RNA chain	RNA (5'-R(UPAPUPAPCPAPAPCPCPUPAPCPUPU)-3') Mass: 6538.916 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 704 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.22 Å³/Da / Density % sol: 44.47 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7.5 / Details: 27% PEG 2,000, 0.1M HEPES

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

ALS

/ Beamline: 8.3.1 / Wavelength: 1.11587,0.97964,0.97197

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Sep 24, 2014

Radiation

Monochromator: Double flat crystal, Si(111) / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	1.11587	1
2	0.97964	1
3	0.97197	1

Reflection

Resolution: 1.949→48.33 Å / Num. obs: 100295 / % possible obs: 96.7 % / Redundancy: 3.9 % / CC_1/2: 0.998 / R_merge(I) obs: 0.082 / Net I/σ(I): 10.6

Reflection shell

Resolution: 1.949→1.98 Å / Redundancy: 3.5 % / R_merge(I) obs: 1.136 / Mean I/σ(I) obs: 1.2 / % possible all: 82.1

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Processing

Software

Name	Version	Classification
PHENIX	1.10_2155	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MAD / Resolution: 1.949→48.327 Å / SU ML: 0.26 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 26.18 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2387	4003	2.01 %
R_work	0.2157	-	-
obs	0.2161	198823	95.85 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.949→48.327 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10664	437	0	704	11805

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	11399
X-RAY DIFFRACTION	f_angle_d	0.578	15459
X-RAY DIFFRACTION	f_dihedral_angle_d	14.936	6863
X-RAY DIFFRACTION	f_chiral_restr	0.045	1702
X-RAY DIFFRACTION	f_plane_restr	0.003	1870

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 (%)
1.9487-1.9716	0.3112	114	0.353	4955	X-RAY DIFFRACTION	71
1.9716-1.9956	0.369	130	0.3413	6534	X-RAY DIFFRACTION	95
1.9956-2.0209	0.339	132	0.3336	6806	X-RAY DIFFRACTION	95
2.0209-2.0475	0.3338	141	0.315	6671	X-RAY DIFFRACTION	95
2.0475-2.0755	0.3294	138	0.3116	6599	X-RAY DIFFRACTION	95
2.0755-2.1052	0.2828	136	0.3017	6801	X-RAY DIFFRACTION	96
2.1052-2.1366	0.3087	130	0.2953	6606	X-RAY DIFFRACTION	95
2.1366-2.17	0.2809	154	0.2836	6733	X-RAY DIFFRACTION	96
2.17-2.2056	0.3048	143	0.2794	6759	X-RAY DIFFRACTION	96
2.2056-2.2436	0.3108	127	0.2726	6651	X-RAY DIFFRACTION	96
2.2436-2.2844	0.2701	152	0.2663	6775	X-RAY DIFFRACTION	96
2.2844-2.3283	0.2787	148	0.2569	6756	X-RAY DIFFRACTION	96
2.3283-2.3759	0.2819	134	0.2568	6645	X-RAY DIFFRACTION	96
2.3759-2.4275	0.2809	140	0.2576	6796	X-RAY DIFFRACTION	96
2.4275-2.484	0.297	138	0.2572	6715	X-RAY DIFFRACTION	96
2.484-2.5461	0.3113	133	0.2512	6847	X-RAY DIFFRACTION	97
2.5461-2.6149	0.248	139	0.2355	6703	X-RAY DIFFRACTION	97
2.6149-2.6919	0.2388	133	0.2303	6887	X-RAY DIFFRACTION	97
2.6919-2.7788	0.2452	129	0.2403	6716	X-RAY DIFFRACTION	97
2.7788-2.8781	0.2563	138	0.2286	6791	X-RAY DIFFRACTION	97
2.8781-2.9933	0.2323	146	0.2272	6865	X-RAY DIFFRACTION	97
2.9933-3.1295	0.2784	139	0.2081	6764	X-RAY DIFFRACTION	97
3.1295-3.2944	0.2478	139	0.2043	6813	X-RAY DIFFRACTION	98
3.2944-3.5008	0.2118	146	0.1963	6886	X-RAY DIFFRACTION	98
3.5008-3.771	0.2079	142	0.1796	6899	X-RAY DIFFRACTION	99
3.771-4.1503	0.1922	136	0.1726	6969	X-RAY DIFFRACTION	99
4.1503-4.7504	0.1955	134	0.1616	6954	X-RAY DIFFRACTION	99
4.7504-5.9832	0.201	140	0.1712	6973	X-RAY DIFFRACTION	99
5.9832-48.3415	0.1842	152	0.1842	6951	X-RAY DIFFRACTION	99

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.1059	-0.021	-0.0159	0.0049	0.0069	0.0011	-0.06	-0.0647	0.0607	-0.1326	0.009	-0.0792	0.1334	0.0034	-0.0292	0.4449	-0.1481	-0.0228	0.2012	-0.02	0.2705	25.6713	47.5106	56.4278
2	0.0216	-0.0059	-0.0047	0.0192	0.0142	0.0134	-0.096	-0.1147	0.0076	0.1748	0.0024	0.0634	0.0446	0.0138	-0.0018	0.3274	-0.0938	0.0391	0.2964	-0.0793	0.3685	30.2016	60.261	78.6983
3	0.0501	0.0302	-0.0404	0.0612	0.0043	0.0365	-0.0401	0.0722	-0.0303	-0.1276	0.1075	-0.2824	0.0499	0.3341	0.0001	0.4311	-0.0422	-0.0033	0.3641	-0.0327	0.4293	32.9486	57.2161	66.7338
4	0.0087	0.0098	0.0093	0.0121	0.0018	0.015	0.0421	-0.006	-0.0091	-0.015	0.023	-0.0054	0.055	0.0103	0.01	0.3656	-0.166	0.0048	0.1134	-0.0501	0.2826	23.5902	47.6412	64.0084
5	0.0051	0.0023	-0.0015	0.0029	0.002	0.0058	0.0672	-0.0347	-0.0426	-0.0018	0.0991	-0.0021	0.0241	0.0198	0.0002	0.3787	-0.1216	0.0438	0.2628	-0.0354	0.4673	13.0986	44.4707	70.3253
6	0.0056	0.0002	0.0003	0.0035	0.0035	0.0018	0.0056	-0.0338	-0.041	-0.0248	0.0046	0.0806	-0.0095	-0.0811	-0	0.5665	-0.1197	0.0011	0.6918	-0.0578	0.8041	-3.7784	44.3461	71.5417
7	0.0543	-0.0074	-0.0392	0.2609	-0.1074	0.1624	-0.0411	-0.0219	0.0397	-0.2705	-0.0198	0.2062	0.0966	-0.0181	-0.0567	0.5248	-0.2357	-0.0343	0.1967	-0.058	0.3393	13.3109	39.7821	62.035
8	0.0095	0.0116	0.0082	0.0114	0.0102	0.0209	-0.1414	-0.0451	0.0356	0.0951	-0.1011	0.1827	0.0274	0.0977	-0.0002	0.7174	0.0274	0.0884	0.789	-0.0121	0.4553	7.1892	41.4037	86.1627
9	0.0374	-0.0134	-0.0079	0.0148	-0.0066	0.0377	-0.1285	-0.1468	-0.1042	0.1571	0.0048	-0.039	0.0906	0.1385	0	0.8147	-0.0667	0.0305	0.7047	-0.032	0.7183	5.9351	38.1039	83.559
10	0.003	0.0015	0.0008	0.0029	-0	0.0032	-0.0271	0.0192	0.0043	-0.0272	0.008	0.0197	-0.0072	0.0083	-0	0.7302	-0.2857	-0.0522	0.8605	-0.0575	0.7123	-4.4266	32.9975	65.598
11	0.0179	-0.0254	0.0038	0.0228	-0.0058	0.015	0.0325	0.1729	0.1295	-0.106	-0.1106	0.1974	-0.0022	-0.2397	-0.0001	0.8118	-0.0866	-0.0715	0.5262	0.0301	0.4442	9.7371	45.2088	53.7508
12	0.0341	0.0526	-0.0137	0.1933	-0.111	0.078	0.0132	0.0559	0.0856	-0.638	0.0623	0.167	0.0568	0.0267	0.129	0.5246	-0.1674	-0.0751	0.153	-0.0433	0.0571	9.1972	2.2572	60.1959
13	0.022	0.0074	-0.0032	0.0058	0.0098	0.0379	0.0191	-0.0671	0.0654	-0.037	0.079	0.1334	0.0245	-0.0038	0.0501	0.147	-0.0659	0.0166	0.3604	0.0298	0.3145	-5.9304	-2.9371	85.056
14	0.3498	0.0258	-0.0773	0.1531	-0.1262	0.4371	-0.0341	-0.3023	-0.0411	-0.0651	0.0661	0.1168	0.2802	0.0148	-0.1562	0.0462	-0.0768	-0.0243	0.1723	0.0336	0.1826	6.9285	-2.5022	82.6683
15	0.0051	-0.0068	0.0107	0.0629	-0.0198	0.0242	0.0074	0.0383	-0.021	-0.1029	0.0721	0.0414	0.025	-0.0476	0.0944	0.1048	-0.0666	-0.0247	0.1407	0.0198	0.1458	4.3031	2.0653	70.045
16	0.2371	-0.1378	0.0886	0.1267	-0.0766	0.0396	-0.0739	-0.005	0.1603	-0.2222	-0.2108	-0.2447	-0.0751	0.3931	-0.0465	0.3412	-0.0481	0.0465	0.2776	0.0347	0.1856	22.9275	7.2083	61.991
17	0.0713	-0.1316	0.1726	0.254	-0.3568	0.4907	0.0275	-0.3373	0.1683	0.1411	-0.2281	-0.1535	-0.2516	0.2503	-0.005	0.2085	-0.0914	0.0262	0.6222	0.0717	0.3413	28.1477	12.8284	72.1393
18	0.0037	0.0009	-0.0001	0.0029	-0.0005	0.0028	-0.0385	-0.0086	0.0189	0.0166	-0.02	-0.0255	-0.0116	-0.0141	-0	0.5591	-0.326	-0.0933	0.8456	0.0154	0.5971	34.5218	23.1206	82.1141
19	0.1748	-0.0816	0.0646	0.0414	-0.0306	0.0269	-0.0407	-0.1021	0.1286	0.0112	-0.1432	-0.1628	-0.0136	0.2052	-0.1018	0.1818	0.0477	0.1863	0.9214	0.2525	0.5231	37.2741	10.6986	69.7613
20	0.0414	0.0116	0.0197	0.0018	-0.0001	0.0237	-0.0004	-0.0854	0.0627	0.0854	-0.0806	-0.2737	-0.0531	0.3651	0	0.5279	-0.1028	0.1164	0.864	0.1912	0.6934	35.959	17.594	62.6098
21	0.0289	0.0037	0.0445	0.0049	-0.0109	0.1301	-0.1145	0.0097	-0.146	-0.0452	-0.1158	-0.2743	0.0642	0.2047	0.0094	0.4404	-0.2323	0.0907	0.4972	0.0354	0.3041	33.3335	18.1212	58.4752
22	0.0599	-0.0676	0.0098	0.077	-0.0135	0.0027	0.0673	0.0182	-0.0545	-0.1375	0.0247	0.1099	0.0297	0.0137	0.0301	0.7294	-0.2083	-0.0275	0.2567	-0.0041	0.2649	13.4096	27.555	53.8392
23	0.0451	-0.0848	0.0972	0.1529	-0.179	0.2097	-0.0513	0.0786	0.053	-0.0978	-0.0733	-0.1033	-0.0077	0.1094	0.0059	0.6292	-0.2138	0.0552	0.1445	0.0647	0.1103	21.2569	24.9767	52.6229
24	0.0091	0.002	0.0213	0.0787	0.0289	0.0547	-0.0389	-0.0179	-0.0119	-0.0987	-0.0641	0.1258	-0.098	0.016	-0.0051	0.5985	-0.2059	0.0617	0.4172	-0.0036	0.3309	17.3321	23.2121	58.6423
25	0.0147	0.0011	0.006	0.0002	-0.0003	0.0032	0.0209	-0.0078	-0.0298	0.0169	0.0243	-0.0252	0.0199	0.0258	0.0002	0.4376	0.0223	0.1909	0.519	0.0431	0.4449	33.4908	14.0396	49.4202
26	0.0645	-0.0701	0.0332	0.1012	-0.0506	0.0182	0.0509	0.1291	0.0558	-0.2976	-0.0261	0.014	-0.1078	0.1178	0.0063	0.2058	-0.0565	0.0285	0.1492	0.0253	0.1089	16.5727	13.1493	58.2284
27	0.0338	0.0464	0.0372	0.0663	0.0612	0.0609	-0.022	-0.0266	0.0286	0.0133	-0.0393	-0.0074	-0.0268	0.0214	-0.0853	0.0303	-0.278	-0.0227	0.2856	-0.051	0.098	20.6341	14.7252	70.7906
28	0.0074	0.0129	-0.0135	0.0424	-0.0194	0.0302	0.0119	-0.0518	0.0332	0.025	-0.018	-0.031	-0.0261	0.0693	0.0424	-0.0176	-0.2078	0.0245	0.2731	0.0538	0.079	18.4839	9.3384	78.387
29	0.3368	-0.1098	0.2674	0.0552	-0.151	0.4679	0.1375	-0.1004	0.6638	0.1189	-0.0422	-0.0599	-0.6923	0.0374	-0.1174	0.3944	-0.173	0.2547	0.3123	-0.0267	0.5244	12.278	27.2654	74.6971
30	0.0032	-0.0023	-0.0041	0.0016	0.0021	0.0067	-0.0193	-0.0213	0.0042	0.0226	-0.0214	0.0332	-0.0016	-0.0257	0.0002	0.5125	0.1215	0.0593	0.2095	-0.0276	0.2974	39.1124	-14.9247	41.3281
31	0.0086	-0.0049	0.0004	0.0038	0.0011	0.0015	0.0017	-0.0277	-0.0111	0.0084	-0.0077	-0.0053	-0.006	0.0088	0	0.5135	0.1726	-0.0427	0.3287	0.0645	0.3686	48.0112	-24.7976	40.9319
32	0.0214	0.0154	0.0005	0.0193	-0.0175	0.0328	-0.0824	-0.0366	-0.0406	0.1146	-0.0176	-0.0444	-0.0756	-0.0503	-0.0344	0.1881	0.0847	0.0424	0.335	-0.0225	0.3356	61.7936	-34.9602	28.83
33	0.0007	-0.0007	0.0013	0.007	-0.0021	0.0041	0.0259	0.0319	-0.0091	-0.0351	0.0203	-0.0133	-0.0167	-0.0097	0	0.3133	-0.0027	0.0581	0.383	-0.075	0.3667	61.7791	-43.9121	10.7853
34	0.0027	-0.0026	-0.0008	0.0004	-0.0001	0.0008	-0.0564	0.0649	-0.0062	-0.1104	-0.0254	0.0896	-0.0172	-0.0195	0.0001	0.2678	0.0537	-0.0412	0.2589	-0.0547	0.3424	53.9985	-37.3405	14.616
35	0.0001	-0.0005	-0.0026	0.0017	0.0019	0.0064	-0.0467	0.0871	0.0336	-0.0592	-0.0179	-0.0728	-0.0455	0.1157	0	0.2984	0.0853	0.0049	0.1496	0.0026	0.4124	55.4303	-32.3958	19.5625
36	0.0309	-0.0182	0.0178	0.0313	0.018	0.0309	-0.0267	-0.1153	0.0972	0.2622	0.0586	-0.1932	-0.146	0.0987	0	0.3527	0.0606	0.0142	0.3133	-0.0274	0.3496	60.0768	-37.3571	27.4826
37	0.014	-0.0158	-0.0076	0.0133	0.0053	0.0053	0.0268	0.0221	-0.0209	0.0101	0.0115	-0.0015	-0.0373	0.0035	0.0359	0.2515	0.2082	-0.0318	0.0683	-0.117	0.2574	50.9599	-26.6253	28.3864
38	0.0086	-0.0095	0.0016	0.008	-0.0001	0.0114	-0.0038	0.026	-0.001	0.0185	0.0563	0.0246	-0.0094	0.0131	0	0.4088	0.0363	-0.0349	0.2038	-0.0254	0.4698	39.5795	-24.534	22.4174
39	0.0075	0.001	0.0018	0.0006	0.0022	-0.0007	-0.0203	0.0672	0.0674	-0.026	0.0268	0.1726	-0.0192	-0.1499	-0	0.5046	0.0261	-0.0039	0.6034	-0.0214	0.5836	22.9135	-23.9503	20.798
40	0.0097	-0.0114	-0.0078	0.0592	0.0095	0.0121	-0.0447	-0.0445	-0.0312	0.1527	-0.031	0.0757	-0.0962	-0.0022	-0.03	0.4679	0.2834	-0.03	0.0798	-0.077	0.3091	39.9076	-19.1681	30.2666
41	0.0145	-0.0121	-0.0107	0.0145	0.013	0.0238	-0.1024	0.0337	-0.0192	-0.1259	-0.129	0.0949	-0.0441	0.0857	-0.0002	0.6071	-0.0263	-0.1221	0.8086	-0.0651	0.4655	33.8331	-20.7372	6.1098
42	0.1785	0.0514	0.0503	0.2175	0.0939	0.3415	0.0131	0.0424	-0.1212	0.2964	0.1045	0.3165	0.27	0.0253	0.2148	0.4171	0.0926	0.044	0.2326	-0.0199	0.2571	34.1038	-3.9199	27.933
43	0.6183	-0.1049	0.1455	0.3741	-0.066	0.2183	-0.0038	0.3103	0.0387	0.1176	0.0853	0.1914	-0.2003	0.0546	-0.2249	0.06	0.0868	0.0364	0.165	0.0058	0.1752	33.4849	22.3616	13.9846
44	0.6097	-0.2067	0.0511	0.6482	0.0514	0.6129	-0.0894	0.2838	-0.3928	0.3764	-0.1471	-0.3071	0.5135	0.659	-0.921	0.1707	0.2633	-0.1323	0.3498	0.0394	0.1148	54.6839	2.521	29.2864
45	0.054	0.0645	-0.0075	0.2563	-0.0821	0.0263	0.0832	0.1337	0.0788	0.0444	-0.0051	0.1863	0.0333	0.0368	0.0261	-0.5076	0.5008	0.1457	-0.173	-0.1074	0.0602	43.059	9.0752	21.3194
46	-0.0027	0.0152	-0.0169	0.0332	-0.0489	0.0552	0.1268	0.0153	-0.5742	0.0491	0.1079	-0.0594	0.5375	0.0837	-0.0016	0.4113	0.0826	-0.0933	0.2158	0.0179	0.3781	36.7824	-1.5822	19.6934
47	0.0037	-0.0044	0.0064	0.043	-0.0213	0.016	0.0051	0.0102	0.0093	0.0004	0.0041	0.0031	-0.0004	0.0088	0.0001	0.7664	0.089	0.0574	0.7783	-0.0172	0.6468	44.8426	-27.2788	6.5123

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 19 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 20 through 37 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 38 through 80 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 81 through 99 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 100 through 110 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 111 through 123 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 124 through 153 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 154 through 190 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 193 through 218 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 219 through 228 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 229 through 255 )
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 258 through 301 )
13	X-RAY DIFFRACTION	13	chain 'A' and (resid 302 through 316 )
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 317 through 408 )
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 409 through 421 )
16	X-RAY DIFFRACTION	16	chain 'A' and (resid 422 through 450 )
17	X-RAY DIFFRACTION	17	chain 'A' and (resid 453 through 475 )
18	X-RAY DIFFRACTION	18	chain 'A' and (resid 476 through 481 )
19	X-RAY DIFFRACTION	19	chain 'A' and (resid 482 through 504 )
20	X-RAY DIFFRACTION	20	chain 'A' and (resid 505 through 531 )
21	X-RAY DIFFRACTION	21	chain 'A' and (resid 534 through 543 )
22	X-RAY DIFFRACTION	22	chain 'A' and (resid 544 through 562 )
23	X-RAY DIFFRACTION	23	chain 'A' and (resid 563 through 569 )
24	X-RAY DIFFRACTION	24	chain 'A' and (resid 570 through 586 )
25	X-RAY DIFFRACTION	25	chain 'A' and (resid 587 through 591 )
26	X-RAY DIFFRACTION	26	chain 'A' and (resid 592 through 617 )
27	X-RAY DIFFRACTION	27	chain 'A' and (resid 618 through 628 )
28	X-RAY DIFFRACTION	28	chain 'A' and (resid 629 through 639 )
29	X-RAY DIFFRACTION	29	chain 'B' and (resid 1 through 21 )
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 1 through 5 )
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 6 through 10 )
32	X-RAY DIFFRACTION	32	chain 'C' and (resid 11 through 20 )
33	X-RAY DIFFRACTION	33	chain 'C' and (resid 21 through 25 )
34	X-RAY DIFFRACTION	34	chain 'C' and (resid 26 through 37 )
35	X-RAY DIFFRACTION	35	chain 'C' and (resid 38 through 43 )
36	X-RAY DIFFRACTION	36	chain 'C' and (resid 46 through 80 )
37	X-RAY DIFFRACTION	37	chain 'C' and (resid 81 through 98 )
38	X-RAY DIFFRACTION	38	chain 'C' and (resid 99 through 110 )
39	X-RAY DIFFRACTION	39	chain 'C' and (resid 111 through 123 )
40	X-RAY DIFFRACTION	40	chain 'C' and (resid 124 through 153 )
41	X-RAY DIFFRACTION	41	chain 'C' and (resid 154 through 190 )
42	X-RAY DIFFRACTION	42	chain 'C' and (resid 193 through 301 )
43	X-RAY DIFFRACTION	43	chain 'C' and (resid 302 through 439 )
44	X-RAY DIFFRACTION	44	chain 'C' and (resid 440 through 604 )
45	X-RAY DIFFRACTION	45	chain 'C' and (resid 605 through 639 )
46	X-RAY DIFFRACTION	46	chain 'D' and (resid 1 through 11 )
47	X-RAY DIFFRACTION	47	chain 'D' and (resid 20 through 21 )

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