PDB-5ds4: Crystal structure the Escherichia coli Cas1-Cas2 complex bound to...

ID or keywords:

Entry

Database: PDB / ID: 5ds4

Title

Crystal structure the Escherichia coli Cas1-Cas2 complex bound to protospacer DNA

Components

(DNA (28-MER)) x 2
CRISPR-associated endonuclease Cas1
CRISPR-associated endoribonuclease Cas2

Keywords

Hydrolase/DNA /

CRISPR-Cas Systems /

Clustered Regularly Interspaced Short Palindromic Repeats /

Integrases /

Endodeoxyribonucleases /

Endonucleases /

DNA binding protein / Hydrolase-DNA complex

Function / homology

Function and homology information

CRISPR-cas system / crossover junction DNA endonuclease activity / 5'-flap endonuclease activity / maintenance of CRISPR repeat elements /

endonuclease activity / defense response to virus /

Hydrolases; Acting on ester bonds /

DNA repair / DNA damage response / protein homodimerization activity ...
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Enterobacteria phage M13 (virus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.2 Å

Authors

Nunez, J.K. / Harrington, L.B. / Kranzusch, P.J. / Engelman, A.N. / Doudna, J.A.

Funding support

United States, 1items

Citation

Journal: Nature / Year: 2015
Title: Foreign DNA capture during CRISPR-Cas adaptive immunity.
Authors: Nunez, J.K. / Harrington, L.B. / Kranzusch, P.J. / Engelman, A.N. / Doudna, J.A.

History

Deposition	Sep 16, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 28, 2015	Provider: repository / Type: Initial release
Revision 1.1	Nov 11, 2015	Group: Database references
Revision 1.2	Dec 9, 2015	Group: Database references
Revision 1.3	Nov 20, 2019	Group: Author supporting evidence / Database references / Derived calculations Category: citation / pdbx_audit_support / pdbx_struct_oper_list Item: _citation.journal_id_CSD / _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.4	Sep 27, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5ds4.cif.gz	541.6 KB	Display	PDBx/mmCIF format
PDB format	pdb5ds4.ent.gz	444.4 KB	Display	PDB format
PDBx/mmJSON format	5ds4.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ds/5ds4 ftp://data.pdbj.org/pub/pdb/validation_reports/ds/5ds4	HTTPS FTP

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Related structure data

Related structure data	5ds5C 5ds6C 4p6iS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5ds5-d 5ds6-d 5dqt-1 2ymw-d 3weu-d 3wev-d 2ch1-d 5vvl-d 5vvj-d 5dqz-d 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	#181 - Jan 2015 Cascade and CRISPR similarity (12) #67 - Jul 2005 TATA-Binding Protein similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #253 - Jan 2021 Expressome similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #84 - Dec 2006 Transposase similarity (1) #135 - Mar 2011 Integrase similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #227 - Nov 2018 Telomerase similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #125 - May 2010 Parvoviruses similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #119 - Nov 2009 Designed DNA Crystal similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #8 - Aug 2000 Restriction Enzymes similarity (1) #131 - Nov 2010 Inteins similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #23 - Nov 2001 DNA similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

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Deposited unit

A: CRISPR-associated endonuclease Cas1

B: CRISPR-associated endonuclease Cas1

C: CRISPR-associated endonuclease Cas1

D: CRISPR-associated endonuclease Cas1

E: CRISPR-associated endoribonuclease Cas2

F: CRISPR-associated endoribonuclease Cas2

G: DNA (28-MER)

H: DNA (28-MER)

174 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	88.020, 123.006, 196.012
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	CRISPR-associated endonuclease Cas1 Mass: 33322.496 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (strain K12) (bacteria) Strain: K12 / Gene: ygbT, cas1, b2755, JW2725 / Production host: Escherichia coli (E. coli) References: UniProt: Q46896, Hydrolases; Acting on ester bonds
#2: Protein	CRISPR-associated endoribonuclease Cas2 Mass: 11684.466 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (strain K12) (bacteria) Strain: K12 / Gene: ygbF, cas2, b2754, JW5438 / Production host: Escherichia coli (E. coli) References: UniProt: P45956, Hydrolases; Acting on ester bonds
#3: DNA chain	DNA (28-MER) Mass: 8680.646 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Enterobacteria phage M13 (virus)
#4: DNA chain	DNA (28-MER) Mass: 8534.481 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Enterobacteria phage M13 (virus)

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 3.05 Å³/Da / Density % sol: 59.69 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop Details: 100 mM sodium citrate tribasic pH 5.6, 200 mM sodium acetate and 8% PEG 8000 (w/v)

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Data collection

Diffraction	Mean temperature: 80 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.11587 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 15, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.11587 Å / Relative weight: 1
Reflection	Resolution: 3.2→49.003 Å / Num. obs: 35808 / % possible obs: 99.8 % / Redundancy: 6.7 % / R_merge(I) obs: 0.128 / Net I/σ(I): 6.4
Reflection shell	Resolution: 3.2→3.36 Å / Redundancy: 6.6 % / R_merge(I) obs: 0.614 / Mean I/σ(I) obs: 1.5 / % possible all: 99

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XDS		data reduction
Aimless		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4P6I

4p6i

Resolution: 3.2→49.003 Å / SU ML: 0.47 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.92 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2704	1997	5.58 %	10
R_work	0.2422	-	-	-
obs	0.2438	35770	99.69 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3.2→49.003 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9375	1142	0	0	10517

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	10825
X-RAY DIFFRACTION	f_angle_d	0.72	14917
X-RAY DIFFRACTION	f_dihedral_angle_d	16.448	4084
X-RAY DIFFRACTION	f_chiral_restr	0.027	1731
X-RAY DIFFRACTION	f_plane_restr	0.004	1713

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 (%)
3.2003-3.2803	0.3941	138	0.3512	2330	X-RAY DIFFRACTION	97
3.2803-3.369	0.3454	141	0.3344	2376	X-RAY DIFFRACTION	100
3.369-3.4681	0.3401	138	0.2989	2364	X-RAY DIFFRACTION	100
3.4681-3.58	0.3258	141	0.2907	2382	X-RAY DIFFRACTION	100
3.58-3.7079	0.318	142	0.2869	2378	X-RAY DIFFRACTION	100
3.7079-3.8563	0.3104	141	0.2918	2393	X-RAY DIFFRACTION	100
3.8563-4.0318	0.3068	142	0.2673	2390	X-RAY DIFFRACTION	100
4.0318-4.2442	0.2861	141	0.2371	2396	X-RAY DIFFRACTION	100
4.2442-4.51	0.2511	143	0.2147	2405	X-RAY DIFFRACTION	100
4.51-4.8579	0.205	143	0.2054	2425	X-RAY DIFFRACTION	100
4.8579-5.3462	0.2566	143	0.2208	2417	X-RAY DIFFRACTION	100
5.3462-6.1186	0.2635	145	0.2378	2451	X-RAY DIFFRACTION	100
6.1186-7.7039	0.2369	146	0.2287	2474	X-RAY DIFFRACTION	100
7.7039-49.0087	0.2119	153	0.1776	2592	X-RAY DIFFRACTION	100

Refinement TLS params.

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

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.8443	0.4829	-0.3581	0.1548	0.4969	0.5084	-0.0046	-0.4318	0.2268	0.033	-0.0256	-0.3222	0.0741	0.0122	-0	1.1537	-0.0209	0.1332	0.8345	-0.0281	0.596	-10.1659	-0.2095	60.5927
2	2.716	-1.8664	1.1792	2.5696	0.1807	1.5291	-0.0791	-0.5097	-0.2406	0.5691	0.1568	-0.1786	-0.076	0.2369	0	0.6537	0.0197	-0.0664	0.5127	0.016	0.6132	-2.3311	-14.1753	55.7546
3	0.5318	0.3771	0.9437	0.0653	0.125	0.4303	0.0673	-0.0662	-0.4657	0.7153	-0.2908	-0.431	-0.0754	0.4125	0	1.0002	-0.0475	-0.1476	0.8422	0.1581	0.8723	-3.0682	-41.2276	67.1868
4	-0.0712	-0.4042	0.2173	-0.3251	-0.7707	0.0665	0.2116	0.1335	-1.122	-0.1841	-0.0595	0.0525	0.6909	0.0918	-0	0.8814	-0.0113	-0.0636	0.892	-0.0417	1.1888	-20.7972	-41.7611	60.8881
5	0.7181	-1.1507	-0.9535	1.4889	-0.4182	1.7846	-0.0361	0.297	-0.6255	0.1665	-0.0785	-0.0469	0.6284	-0.3698	-0	0.6154	-0.0661	-0.0833	0.6045	-0.0213	0.6317	-9.8178	-28.7123	56.4253
6	0.2044	0.2394	-0.4466	0.817	0.3432	0.1764	0.1182	0.5154	0.8913	-0.6419	-0.0481	0.1429	-0.5271	-0.8178	-0	0.8478	-0.0469	0.0453	0.8576	0.0251	0.9796	-28.2066	-29.0711	60.4067
7	0.4794	-0.0853	-0.5812	0.6494	-0.0986	0.2778	0.5083	-0.5284	-0.4799	-0.1375	-0.3562	0.9005	-1.2265	-0.6348	0	0.7281	-0.0374	-0.0471	0.6754	-0.0566	0.602	-23.4742	-19.5568	59.6285
8	0.0091	0.1091	-0.0658	0.4803	-0.0691	0.3821	0.0835	-0.8493	0.3829	0.441	0.6239	-1.2096	-0.3999	-0.0526	-0	1.0951	-0.2152	-0.1174	0.723	0.0869	0.6608	-0.4456	-26.0248	68.1523
9	3.0328	-1.2302	-0.3888	2.787	-0.5383	4.0016	-0.0033	-0.0349	0.1127	0.3442	0.0088	-0.1054	-0.2149	-0.0967	-0	0.4065	0.0583	-0.0284	0.433	0.0264	0.5187	-4.5706	-6.1958	39.4253
10	0.2733	-0.1747	-0.8371	1.2733	-0.7247	1.8276	-0.0391	-0.2745	-0.6358	0.1965	-0.1975	-0.3332	0.1406	0.3806	-0	0.7467	0.2318	-0.0787	0.7675	-0.0344	1.0394	19.167	-26.5136	47.0044
11	3.2784	1.0376	-1.2355	4.0055	-1.1443	2.7366	0.189	-0.1648	0.045	0.0172	-0.088	-0.3819	0.1211	0.677	0	0.4756	0.0284	-0.0543	0.6877	-0.1598	0.6421	18.2454	-10.3299	39.7815
12	0.268	-0.8467	0.1932	0.6514	-0.01	0.2763	0.2421	0.3611	-0.2465	-0.2973	-0.2222	0.65	-0.407	-0.0439	0	0.7198	-0.0267	-0.1162	0.8562	0.0811	0.6321	-25.1869	-7.315	-27.0386
13	0.3015	0.1857	0.324	0.0764	0.0733	0.2241	-0.1599	0.2696	-0.2599	-0.3732	0.6168	0.6248	-0.1268	-0.4482	0	1.1497	-0.0796	-0.122	1.0414	0.0556	0.8611	-28.2753	-7.4368	-30.297
14	0.6753	0.0466	0.1209	0.0224	-0.0722	0.098	-0.2041	0.4428	0.0041	-0.4419	0.5822	0.4762	0.7675	-0.7735	0	0.7733	-0.0443	0.0424	0.7408	0.0306	0.584	-19.7694	-10.7053	-23.8278
15	0.4805	0.2355	0.1986	0.2115	-0.1366	0.2468	0.707	0.0036	0.5541	-1.1532	-0.6008	-0.782	0.1668	0.1608	0	0.5822	0.1283	0.1015	0.5958	0.0975	0.6667	-13.3165	-1.5841	-23.014
16	0.9939	-0.2097	1.1779	0.2093	0.4797	0.9979	0.0941	0.5952	0.1606	0.0594	-0.1013	-0.6063	0.1017	0.4539	0	0.9631	0.1963	0.2612	1.1177	0.0245	0.8303	7.6801	0.834	-36.557
17	0.0282	-0.1569	0.1462	-0.3867	0.1935	-0.415	-0.1349	-0.7741	-0.3726	0.8321	0.7288	-0.5421	-0.2972	1.2024	0	0.9114	-0.0457	0.0317	1.1616	0.012	1.2225	6.0063	20.7539	-31.9026
18	0.1071	0.1795	-0.8339	0.057	0.2231	0.3871	0.4708	-0.1549	0.3456	0.7366	-0.3635	-1.0125	-0.4048	0.0511	-0	0.8021	-0.0325	0.0139	0.6227	-0.0375	0.8852	-4.3526	14.4993	-23.9243
19	-0.1473	-0.027	-0.1496	-0.023	-0.0957	0.0122	0.0141	-0.4448	0.0841	-0.5918	0.1785	-0.1412	-0.1138	0.6832	-0	0.7092	0.0641	0.1905	0.9308	0.0916	0.8132	1.9726	5.097	-28.8824
20	0.135	0.0271	0.0983	0.1332	0.0017	0.0942	0.1622	-0.1063	1.0657	1.1753	0.3397	0.7169	-0.1246	-0.3134	-0	1.1561	0.019	0.1757	0.5778	0.0504	1.0802	-11.4334	24.3004	-23.9114
21	0.4891	-0.0769	-0.0011	0.4696	-0.4621	0.1011	0.3785	-0.6049	0.5597	-0.4835	-0.3592	0.2438	-1.2237	0.1147	0	0.8115	0.0405	-0.0204	0.761	0.0373	0.5867	-15.8918	13.6083	-25.739
22	0.0138	0.3204	0.1252	0.1507	0.1443	0.0323	0.541	0.7137	-0.7806	-0.2071	-0.7683	-0.3039	-0.3515	0.0433	-0	0.9359	0.1637	0.0854	1.1433	0.0809	0.8123	-1.1536	-1.0836	-39.6984
23	1.212	-1.3664	-1.4891	0.8064	0.0355	1.321	-0.2552	0.0373	-0.1	-0.3191	0.1351	-0.0736	0.5496	-0.21	0	0.7203	0.0303	0.0052	0.7416	0.1024	0.562	-15.7585	-10.8087	-5.0464
24	0.7954	-0.7508	0.2565	-0.1506	0.3789	0.7226	-0.1965	0.2039	-0.1336	-0.4438	0.2076	-0.1454	0.394	-0.5985	-0	0.5659	0.0399	-0.0412	0.6468	0.0655	0.5964	-13.9488	-11.4491	-12.2019
25	0.9608	-0.9864	0.3343	0.6399	-0.3935	0.5154	0.0929	0.3065	0.1054	-0.2513	-0.0265	-0.3267	0.3544	0.2424	-0	0.7383	0.2646	-0.077	1.0698	-0.1319	0.697	1.1322	-13.6218	-21.9754
26	1.3451	-0.0044	0.1855	0.0482	0.8034	0.2992	0.0567	0.0876	-0.6307	-1.1241	-0.2546	-0.3038	0.9752	0.8832	-0	1.2683	0.3522	0.0677	1.092	0.0184	1.0731	10.4416	-33.7273	-22.6065
27	0.3706	-0.6555	-0.5224	0.347	-0.2743	-0.111	-0.2674	0.0295	-0.1628	-0.1597	0.2722	0.1627	0.8761	0.0275	-0	1.0202	0.0971	-0.0368	0.6962	0.0025	0.7839	-5.5052	-28.6707	-14.9321
28	1.6831	-1.582	0.2955	1.7998	0.6793	1.0594	-0.0606	0.2584	-0.4686	0.1413	-0.0656	0.1555	0.6844	-0.1283	0	1.1177	0.1902	-0.0684	0.7469	-0.0574	0.7638	-3.4032	-28.7539	-12.7968
29	0.1449	0.2223	0.0161	-0.1396	0.1646	0.0442	0.6709	-0.4411	0.3452	0.9866	-0.1382	-0.5903	-1.4911	1.37	0	1.0424	0.3042	-0.2565	0.9599	-0.1681	0.9951	8.0598	-19.9173	-10.2456
30	0.3026	0.8375	-0.1553	1.134	-0.8068	1.1075	-0.0512	-0.1801	-0.123	-0.5873	0.0702	0.2298	0.0581	0.2244	-0	0.4923	0.031	-0.1285	0.6127	-0.0905	0.4505	-15.3702	-12.2241	25.2575
31	0.0161	0.3507	-0.2189	0.3657	0.0758	0.2072	1.5098	-0.5873	-1.065	-1.3876	-0.4052	0.4726	-0.4807	0.2595	-0	0.408	-0.0031	-0.0097	0.3436	-0.0484	0.5992	-10.212	-8.2695	22.4668
32	-0.0171	0.1393	-0.151	0.1137	-0.0964	-0.1127	0.6978	-1.6576	-1.9129	-0.1108	-0.479	0.8652	1.3456	-0.1936	-0	0.8355	0.043	-0.09	0.4548	0.0646	0.6884	-13.3253	-21.4813	25.066
33	0.0825	-0.0328	0.2027	0.5118	0.0443	-0.0078	0.0475	-0.4472	1.2289	-0.3905	1.0047	0.7887	-0.6614	-1.4216	-0	0.8066	-0.1139	-0.2749	0.2117	-0.2344	0.6814	-19.0152	-16.3476	19.1663
34	0.0526	0.0091	-0.0668	0.0386	-0.0021	0.0584	-0.8767	0.7473	-0.3039	-0.7148	-1.1838	-0.3249	0.0797	0.0812	-0	0.7292	0.2613	-0.188	0.517	-0.0389	1.018	-4.4093	-20.3319	6.698
35	0.0431	0.0701	-0.0953	-0.1181	-0.0015	0.0161	-0.1923	0.2225	-1.3484	-0.7945	-0.1083	-0.7373	0.9327	-0.5086	-0	0.7466	0.1119	0.0247	0.4756	-0.2387	0.8374	-15.2281	-19.1548	13.2097
36	0.0161	0.1656	-0.0176	-0.0122	-0.0763	0.075	1.6837	-0.4199	1.3978	0.586	-0.4437	0.1336	0.6731	0.2048	0	-0.3264	-0.3879	-0.2661	1.1409	-0.2618	0.549	-23.4614	-16.1473	7.5353
37	-0.1319	-0.2937	0.3494	-0.1291	-0.0387	0.2123	1.0595	0.0933	0.0391	-0.2733	-0.7523	-0.5576	1.2709	-0.4216	-0	0.7639	0.1011	-0.1152	0.5499	0.0276	0.6526	-20.4399	-16.6117	3.1313
38	0.0194	0.2534	-0.0609	0.4566	-0.6881	0.275	0.4971	0.0347	0.6043	0.0924	-0.1645	-0.2029	-0.0977	0.2866	0	0.5186	0.0754	0.0339	0.5939	-0.0827	0.5886	-7.9938	-5.9967	11.144
39	0.1571	-0.2542	0.1885	0.0091	-0.2809	0.118	-0.1333	0.1937	0.4201	1.0178	-0.115	-0.5122	-1.3536	-0.2716	0	0.644	0.2088	-0.0039	0.6485	-0.0014	0.4687	-15.5742	1.6381	3.1617
40	0.322	0.1459	0.5287	0.4106	0.1066	0.5561	0.1175	1.0389	-0.1162	-0.9292	-0.2398	0.3661	0.3684	-0.3492	0	0.4458	0.0483	-0.0987	0.4233	-0.0446	0.5243	-11.8137	-8.2339	7.1569
41	0.3076	0.2847	0.0191	0.1628	0.4156	-0.0103	-0.0187	-0.5536	0.1671	-0.398	0.579	-0.3215	-1.2423	1.1175	-0	0.6736	-0.0255	0.0035	0.6467	0.0356	0.7193	-3.1454	1.1612	5.0116
42	0.7661	0.8932	-0.8574	0.5725	0.2082	1.1264	-0.4924	-1.1685	0.7647	-0.1904	0.7672	-0.4601	-0.1402	-0.2283	0	0.631	-0.0648	0.0129	0.7337	-0.0564	0.6261	-4.6583	-1.4148	15.2044
43	-0.1292	-0.0027	0.0481	0.5025	-0.4262	0.5972	0.08	0.2616	0.3355	0.3776	-0.2587	0.14	-0.6402	0.1565	-0	0.7031	0.0515	0.0454	0.3864	-0.0226	0.4741	-6.7468	2.897	21.204
44	0.0907	0.4019	0.1579	0.525	-0.2549	0.6228	0.2875	-0.6766	1.3121	0	0.1377	-1.4295	-0.3402	-0.7665	0	0.7622	-0.0018	-0.0727	0.6161	-0.0409	0.4858	-7.2923	3.0247	28.0362
45	-1.3497	-0.3707	-1.2248	-0.0934	-0.1555	-0.3858	0.16	0.0123	0.2563	0.3662	0.2624	0.198	-0.6212	-1.448	-0	1.0004	0.1107	0.0649	1.2402	0.0615	0.7232	-29.5146	3.3409	14.1082
46	0.3906	0.4492	0.283	0.1663	-0.0429	0.3536	0.9237	-0.2451	-1.3536	-1.9825	-0.196	1.5272	0.3961	0.5035	-0	0.8743	0.119	-0.0567	1.1635	-0.0059	1.0044	-22.4948	-19.7459	48.1722
47	-0.0172	0.2889	0.0635	0.8123	-0.2326	0.0099	-1.0713	0.7367	0.9981	-0.9357	0.5967	1.1189	-1.6212	-0.497	0	0.7415	0.0603	-0.1031	0.8725	0.0991	0.7816	-27.2373	-4.6368	40.1875
48	0.2623	-1.2012	-0.1577	0.1678	-0.0009	-0.08	0.2293	-0.1445	0.3896	-0.319	0.324	0.2924	-1.7076	-1.4686	0	0.8632	0.2161	0.0444	1.3465	0.0333	0.7575	-30.6706	3.9237	13.0839
49	0.137	-0.7054	0.7194	2.8525	-0.8432	1.7586	0.7188	-1.9097	0.9085	-0.1668	0.2136	-0.322	-0.7583	0.3609	0	1.0991	0.1366	0.0383	0.988	0.0022	0.7377	-17.3731	10.8742	-13.2163

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 15 through 50 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 51 through 108 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 109 through 133 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 134 through 175 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 176 through 223 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 224 through 242 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 243 through 259 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 260 through 281 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 4 through 88 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 89 through 133 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 134 through 279 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 16 through 35 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 36 through 50 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 51 through 71 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 72 through 88 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 89 through 133 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 134 through 156 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 157 through 198 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 199 through 227 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 228 through 242 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 243 through 259 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 260 through 280 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 4 through 45 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 46 through 78 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 79 through 108 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 109 through 156 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 157 through 198 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 199 through 257 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 258 through 272 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 1 through 22 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 23 through 36 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 37 through 50 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 51 through 61 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 62 through 67 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 68 through 73 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 74 through 83 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 84 through 93 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 1 through 9 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 10 through 21 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 22 through 36 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 37 through 50 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 51 through 67 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 68 through 83 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 84 through 94 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 1 through 20 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 21 through 28 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 1 through 8 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 9 through 18 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 19 through 28 )

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