PDB-5ds5: Crystal structure the Escherichia coli Cas1-Cas2 complex bound to...

ID or keywords:

Entry

Database: PDB / ID: 5ds5

Title

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

Components

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

Keywords

Hydrolase/DNA /

Adaptive Immunity / CRISPR-Associated Proteins /

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: 2.951 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	Jan 17, 2018	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	Nov 20, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5	Sep 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.ptnr1_symmetry / _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_conn.ptnr2_symmetry / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5ds5.cif.gz	555.3 KB	Display	PDBx/mmCIF format
PDB format	pdb5ds5.ent.gz	455.1 KB	Display	PDB format
PDBx/mmJSON format	5ds5.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ds/5ds5 ftp://data.pdbj.org/pub/pdb/validation_reports/ds/5ds5	HTTPS FTP

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Related structure data

Related structure data	5ds4C 5ds6C 4p6iS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5ds4-d 5ds6-d 5vvj-d 5vvl-d 2ymw-d 3weu-d 3wev-d 2i4n-d 2eab-d 5vvk-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 (13) #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)

hetero molecules

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)	75.656, 165.928, 167.258
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A
2	1	chain B
3	1	chain C
4	1	chain D
1	2	chain E
2	2	chain F

NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	SER	SER	GLU	GLU	chain A	A	A	16 - 276	17 - 277
2	1	LEU	LEU	PRO	PRO	chain B	B	B	4 - 280	5 - 281
3	1	SER	SER	ILE	ILE	chain C	C	C	16 - 277	17 - 278
4	1	TRP	TRP	PRO	PRO	chain D	D	D	3 - 279	4 - 280
1	2	MET	MET	VAL	VAL	chain E	E	E	1 - 94	2 - 95
2	2	MET	MET	VAL	VAL	chain F	F	F	1 - 94	2 - 95

NCS ensembles :

ID
1
2

#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)
#5: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Mg

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 3.02 Å³/Da / Density % sol: 59.26 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / Details: 50 mM MES, pH 6.1, 10% isopropanol and 20 mM MgCl2

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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: 2.95→46.475 Å / Num. obs: 44960 / % possible obs: 100 % / Redundancy: 7.9 % / R_merge(I) obs: 0.108 / Net I/σ(I): 9.8
Reflection shell	Resolution: 2.95→3.06 Å / Redundancy: 8 % / R_merge(I) obs: 0.863 / Mean I/σ(I) obs: 1.4 / % possible all: 99.9

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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: 2.951→46.475 Å / SU ML: 0.41 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.69 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2564	2641	5.87 %	10
R_work	0.2335	-	-	-
obs	0.2348	44958	99.68 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.951→46.475 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9572	1142	5	0	10719

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	11031
X-RAY DIFFRACTION	f_angle_d	0.718	15199
X-RAY DIFFRACTION	f_dihedral_angle_d	14.314	4156
X-RAY DIFFRACTION	f_chiral_restr	0.027	1751
X-RAY DIFFRACTION	f_plane_restr	0.003	1753

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	4900	X-RAY DIFFRACTION	12.497	TORSIONAL
1	2	B	4900	X-RAY DIFFRACTION	12.497	TORSIONAL
1	3	C	4900	X-RAY DIFFRACTION	12.497	TORSIONAL
1	4	D	4900	X-RAY DIFFRACTION	12.497	TORSIONAL
2	1	E	865	X-RAY DIFFRACTION	12.497	TORSIONAL
2	2	F	865	X-RAY DIFFRACTION	12.497	TORSIONAL

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.9513-3.0049	0.3395	124	0.3437	2082	X-RAY DIFFRACTION	95
3.0049-3.0627	0.3509	139	0.3319	2198	X-RAY DIFFRACTION	100
3.0627-3.1252	0.3647	137	0.323	2188	X-RAY DIFFRACTION	100
3.1252-3.1931	0.3334	137	0.3139	2191	X-RAY DIFFRACTION	100
3.1931-3.2674	0.3551	134	0.2875	2235	X-RAY DIFFRACTION	100
3.2674-3.3491	0.3108	143	0.295	2181	X-RAY DIFFRACTION	100
3.3491-3.4396	0.2603	138	0.2732	2228	X-RAY DIFFRACTION	100
3.4396-3.5408	0.3125	138	0.2679	2191	X-RAY DIFFRACTION	100
3.5408-3.655	0.2757	135	0.2529	2211	X-RAY DIFFRACTION	100
3.655-3.7856	0.2819	146	0.251	2233	X-RAY DIFFRACTION	100
3.7856-3.9371	0.2776	135	0.2485	2213	X-RAY DIFFRACTION	100
3.9371-4.1162	0.2509	141	0.2201	2198	X-RAY DIFFRACTION	100
4.1162-4.3331	0.2305	140	0.2096	2249	X-RAY DIFFRACTION	100
4.3331-4.6043	0.2242	139	0.1944	2233	X-RAY DIFFRACTION	100
4.6043-4.9594	0.2041	144	0.1907	2244	X-RAY DIFFRACTION	100
4.9594-5.4578	0.259	137	0.2092	2254	X-RAY DIFFRACTION	100
5.4578-6.246	0.233	140	0.2194	2275	X-RAY DIFFRACTION	100
6.246-7.8631	0.2199	139	0.2146	2300	X-RAY DIFFRACTION	100
7.8631-46.4808	0.215	155	0.1957	2413	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	1.2608	-0.4135	0.4358	1.3144	0.7671	0.8142	-0.0453	-0.4719	-0.2315	0.6388	-0.3056	0.4186	-0.4227	-0.5731	-0.0342	1.0016	-0.0326	-0.1609	0.8223	-0.0411	0.5598	17.9116	192.6881	71.846
2	1.0529	0.7045	0.011	1.8469	-1.2155	0.966	0.4201	-1.1852	0.4279	1.5617	-0.0473	-0.1799	-0.379	-0.4406	0.0834	1.0237	-0.2041	-0.1358	0.8895	-0.021	0.6581	19.8212	196.5693	69.0445
3	0.2178	0.2842	0.1137	1.728	0.8974	1.2535	0.1244	-0.1314	0.6219	0.184	-0.3078	-0.3354	-0.451	-0.0496	-0.0001	0.5814	-0.097	-0.0591	0.5509	0.0474	0.5054	21.5184	200.0149	60.2532
4	0.5281	-0.1877	-0.6677	0.8833	0.6891	1.0147	-0.3264	0.4861	0.7612	0.0102	-0.0444	-0.6771	0.1245	0.7242	0.0002	0.6722	-0.1575	-0.0114	0.7879	0.0655	0.9072	44.5984	215.9888	53.1032
5	0.1721	-0.2064	-0.0577	2.0738	-0.0169	1.6011	0.0849	0.7754	-0.6213	-0.9617	0.1404	-0.3471	0.7129	0.8699	0.0047	0.5453	-0.0457	-0.0787	1.1705	0.154	1.1768	57.0223	197.3844	54.9135
6	1.0907	1.194	-0.0029	2.1349	0.7117	1.0942	0.1231	0.4847	0.0808	-0.2511	-0.214	-0.8905	-0.0206	0.5938	0.0003	0.6117	-0.0022	-0.0584	0.6846	0.1176	0.7467	40.7065	200.7382	55.0464
7	0.1653	-0.6787	-1.2145	2.5978	4.7781	8.8349	-0.5315	0.8128	-0.4648	1.0828	0.2233	-0.5177	1.7507	1.8286	-0.2661	0.5494	0.0649	-0.1297	0.8375	0.2511	1.3361	50.0353	184.9424	63.7125
8	0.5003	1.1669	0.2639	4.3929	2.0898	2.1507	0.0092	-0.2699	-0.4949	0.3732	0.4046	-1.5699	-0.0375	0.4587	0.1045	0.7585	0.0074	-0.2673	0.7145	0.1773	0.593	39.6067	188.961	66.3079
9	0.7375	-0.4995	0.4364	1.3186	-0.6916	1.8806	-0.5568	-1.0314	1.0818	1.5652	0.3733	-0.7393	-1.396	-0.9367	-0.0148	0.7107	-0.0627	0.0648	0.8328	-0.2312	0.9605	38.3439	211.2723	62.7454
10	1.1094	0.5563	1.4948	5.2113	0.5704	3.6124	0.0986	0.0016	0.0174	0.252	-0.1863	-0.0189	-0.0318	0.0814	-0.0013	0.4691	-0.0166	-0.0412	0.3731	0.0267	0.427	14.1025	191.2281	50.6089
11	5.7185	-0.655	1.0158	3.5457	-0.2453	2.0605	0.1446	0.1447	-0.1014	-0.2443	-0.1719	0.1637	-0.0824	0.0282	-0.0004	0.6025	0.1121	-0.0137	0.5319	-0.0009	0.4054	8.5128	212.6727	40.4814
12	1.004	0.9657	0.5785	1.1905	0.0325	1.3104	-0.0897	0.1436	-1.5335	0.0429	0.3256	-1.1836	1.5077	-0.4688	0.0061	1.1194	-0.0521	0.1259	0.8384	-0.2894	1.0883	1.0247	136.4732	9.2701
13	0.5607	0.165	0.0981	0.6483	-0.8636	1.0703	0.0405	0.1036	-0.6034	-0.7117	-0.1469	-0.6282	2.1171	0.1976	-0.0012	0.959	-0.0025	0.1602	0.7409	-0.0049	0.8478	-0.8835	139.4943	5.9079
14	0.2551	-0.3972	-0.4362	2.2812	-0.5876	0.3962	0.0501	0.2588	-0.4337	-0.1884	-0.021	0.2196	0.1953	-0.0033	-0.0003	0.5227	0.0761	-0.0658	0.6183	-0.1712	0.5926	-2.4535	148.7629	3.476
15	0.3115	0.592	-0.1644	2.0066	-0.4947	0.8754	0.0962	0.5377	-0.086	-0.1632	0.1985	1.0785	0.0564	-0.2207	-0.0039	0.5488	0.0127	-0.0561	0.9012	-0.1156	0.9094	-25.6543	157.7944	-11.3333
16	2.0073	-0.6614	1.796	0.3782	-0.4459	1.5523	0.4258	-0.262	0.1651	0.3718	-0.1137	0.6436	-0.0026	-0.613	0	0.6087	-0.0824	0.133	0.8632	-0.1388	0.8516	-27.9349	154.6414	5.2647
17	0.1596	-0.1592	-0.0112	0.2283	0.1483	0.1912	-0.2696	-0.8661	-0.6785	1.2332	-0.6962	0.7784	0.5658	-0.5781	-0.0023	0.7429	-0.1376	0.1381	1.1655	-0.0627	1.1263	-30.9279	144.3764	18.5764
18	0.7535	-0.2103	0.6928	0.2387	0.2667	1.9789	0.3181	-0.5868	-0.4268	0.7876	-0.9556	-0.1704	0.5213	-1.4326	-0.0032	0.7323	-0.219	0.039	0.7101	0.0027	0.8902	-20.7361	142.6778	15.3969
19	0.2724	-0.2022	-0.1095	1.1154	0.1033	0.8229	0.2186	0.4913	-0.4136	-1.3671	0.5518	0.455	0.9789	-0.1202	0.0019	0.5549	-0.0589	0.0216	0.7976	-0.2627	0.8702	-19.6423	147.0774	-7.5014
20	0.8961	0.4273	0.7985	2.0719	-0.4938	2.4199	0.0308	-0.0058	0.0127	0.0739	0.1033	0.3226	0.1233	-0.2877	0.0001	0.6322	-0.0325	-0.0533	0.4665	-0.0178	0.5269	4.1143	159.774	17.4516
21	1.2045	0.2975	0.6372	0.1314	0.5207	0.9463	0.041	-0.0456	-0.2123	0.1702	0.2504	-0.1293	0.2031	0.2287	-0.001	0.6682	-0.0018	-0.0104	0.6111	-0.0226	0.6409	9.7019	155.1159	16.362
22	0.1217	0.066	-0.107	0.6558	0.7848	1.1668	0.1606	-0.1111	-0.6579	-0.6409	-0.1309	0.2672	-0.4044	-0.3495	-0.0268	0.4299	-0.0018	-0.088	0.6525	-0.157	0.5313	0.3086	156.2618	11.6403
23	0.9064	0.2443	-0.0497	1.9242	0.2176	1.2261	-0.1433	-0.195	0.3441	0.4252	0.0538	0.3987	0.063	-0.1113	-0.0032	0.6704	0.0283	0.066	0.851	-0.0739	0.6207	-3.5123	163.209	-3.2887
24	1.3829	-1.199	-0.689	1.2553	-0.601	1.6227	-0.0145	0.7027	1.1123	-0.1496	0.1162	0.1874	-0.6282	-0.0609	-0.003	0.7588	-0.0849	0.0709	0.8155	0.0629	0.7907	10.3964	174.9287	-17.0036
25	0.048	0.0942	-0.3857	0.046	-0.1883	0.5014	-0.5294	-0.1973	-0.8398	-0.5969	0.2109	-0.0983	0.3241	0.6647	0.0003	0.7046	-0.011	0.1649	0.7343	-0.0119	1.0358	26.3352	160.367	-8.7154
26	1.1898	0.254	-0.7462	0.9866	0.1346	0.4694	0.0275	-0.0201	0.2062	-0.3204	0.1893	0.0073	-0.2067	-0.2205	-0.0001	0.5277	-0.0255	0.1041	0.5606	-0.0775	0.4583	7.4864	166.2321	-4.8044
27	1.9934	1.1939	-2.5869	3.4465	0.3635	4.1414	-0.116	-0.7354	0.4147	0.4745	0.0154	0.1004	-0.5601	0.5028	0.004	0.6977	-0.098	0.1635	0.6616	-0.0769	0.7884	13.042	172.246	1.4775
28	0.99	0.778	0.1205	0.7247	0.7188	1.3671	-0.0774	0.2422	-0.1876	0.4348	0.0587	-0.2232	-0.6659	-0.166	-0.0001	0.6744	0.1266	0.0026	0.3746	-0.0996	0.4312	17.9461	174.9054	40.449
29	0.4699	-0.0755	0.3091	0.3126	0.2998	0.4263	0.3299	-0.1161	-0.0976	-0.2943	-0.1052	-0.4184	0.0398	-0.1544	0.0008	0.4939	0.0563	0.0244	0.5435	0.0357	0.4712	12.26	178.237	38.811
30	0.6727	-0.4121	-0.2836	0.291	0.1106	0.1147	-0.2615	0.1829	0.6146	-0.874	-0.2489	-1.1401	0.66	0.661	-0.013	0.5553	-0.0013	0.0886	0.5653	0.1003	0.4651	24.8048	178.9951	34.8288
31	1.2792	0.6685	-0.4357	2.0234	1.0702	0.9225	0.1936	0.469	-0.1642	-0.446	0.3137	-0.1155	1.2743	0.1272	0.0003	0.6193	0.0016	0.0766	0.8444	-0.0386	0.5395	18.5661	172.2059	29.1695
32	0.8437	-0.5064	-0.3372	0.5098	0.4723	0.3578	-0.2096	-0.4668	-0.4801	-0.0302	0.6182	0.1197	0.1588	0.5792	0.0018	0.6333	0.0818	0.0208	0.4945	-0.1049	0.6109	19.0028	164.5	28.0334
33	0.7511	0.2013	-0.0252	0.344	0.4549	0.5129	-0.2362	-0.4164	-0.1565	0.5811	-0.4295	-0.0272	0.5117	1.5401	-0.001	0.8713	-0.0182	0.0551	0.717	0.0486	0.5127	16.243	159.2185	24.4124
34	0.7412	0.8251	0.0149	0.6612	0.1352	0.7724	-0.3005	-0.1085	-0.4386	0.1937	-0.2353	-0.6944	-0.6535	0.5864	-0.0243	0.5336	0.1132	-0.1014	0.4409	-0.0941	0.4152	4.6261	172.8489	30.1453
35	0.0586	0.2549	-0.4952	2.0348	-3.3923	7.5176	0.2232	0.5197	-0.1957	0.4454	0.3301	0.2731	-0.6453	-1.9874	0.5415	0.5256	0.0052	0.1058	0.5449	-0.0728	0.331	-1.3632	160.9771	30.7188
36	0.3744	0.4898	0.1525	0.8695	0.0397	0.4178	-0.2453	0.2882	-0.1612	0.4998	-0.0652	-0.3435	-0.1073	-0.6133	-0.0201	0.4874	0.0501	-0.0342	0.4665	-0.1125	0.4884	6.7858	168.0164	27.4011
37	0.2922	-0.073	-0.1983	0.6984	0.1532	0.345	-0.5574	0.0787	0.352	-0.2839	0.1534	0.5405	-0.0071	-0.7781	-0.0019	0.5614	-0.0184	0.0101	0.488	-0.0879	0.658	-5.6977	172.0587	26.9666
38	2.0331	-1.1145	1.1905	0.8795	0.3269	2.5498	0.127	0.1176	0.5684	1.2035	-0.3753	0.5565	-0.58	-0.0409	-0.0036	0.7498	0.182	-0.126	0.7193	-0.0873	0.7411	0.8089	176.9486	34.3124
39	2.0721	-0.6692	-0.4971	2.7396	0.3868	0.0661	0.1978	-0.4514	-0.8656	1.4815	-0.5024	0.8964	-0.3519	0.748	-0.0054	0.6465	-0.043	0.0641	0.6329	-0.0917	0.3471	0.0811	177.3362	42.0479
40	0.8878	0.3364	0.1915	0.4796	0.5512	0.5679	0.1518	-0.0485	-0.1133	1.5225	-0.5484	0.2231	-0.8353	-0.0021	-0.0007	0.9419	0.0188	0.0885	0.428	0.0266	0.4887	2.7621	180.3361	47.9344
41	-0.1594	-0.2635	0.8826	-0.8578	-0.4195	0.6123	0.0439	-0.0829	-0.2816	0.0826	-0.0863	-0.2311	0.3242	-0.1695	-0.0018	0.7979	-0.1248	0.003	0.6358	-0.1273	0.6702	10.3302	158.1264	47.9981
42	1.7061	0.2191	-0.3334	3.0064	-2.2577	1.6589	-0.12	2.6034	0.1991	-3.1156	-0.0956	-1.1266	1.5661	0.5336	-0.0036	1.4761	0.0331	0.0043	1.1997	0.0802	1.3639	39.2237	187.7547	51.6264
43	0.1481	0.2333	-0.1747	0.2544	-0.21	0.0913	-0.0599	-0.0956	-0.3517	0.6942	0.0251	-0.0911	0.6489	-0.0622	0.0004	0.7179	0.0584	-0.1705	0.4689	-0.0037	0.5382	23.0862	173.9255	59.834
44	0.238	-0.1942	0.2674	0.0376	0.1266	0.9734	0.1426	-1.013	-0.7008	-0.1392	0.1943	-0.2871	-0.8419	-1.4543	0.0105	0.9001	0.0302	-0.2374	0.7113	-0.0172	0.6951	9.3025	157.5742	50.5314
45	0.1975	-0.3402	0.5004	0.0521	-0.5895	0.3263	0.3566	0.001	-0.0473	0.3728	-0.0094	-0.2895	0.1118	-0.4343	0.0001	0.7174	-0.1511	-0.0324	0.5626	0.0371	0.6559	-4.3712	142.3928	32.7427
46	0.2143	-0.4385	0.1377	0.3022	-0.0249	0.0263	0.3581	-0.5089	1.054	1.1585	-0.3669	0.9441	-0.9969	-1.7503	-0.0021	0.9812	0.0249	0.0947	1.4161	0.0025	1.2295	-19.5114	156.0889	16.7089

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 16 through 40 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 41 through 61 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 62 through 95 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 96 through 133 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 134 through 175 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 176 through 227 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 228 through 242 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 243 through 259 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 260 through 276 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 4 through 95 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 96 through 280 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 16 through 40 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 41 through 61 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 62 through 95 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 96 through 133 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 134 through 227 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 228 through 242 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 243 through 257 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 258 through 277 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 3 through 36 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 37 through 61 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 62 through 78 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 79 through 108 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 109 through 156 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 157 through 175 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 176 through 227 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 228 through 279 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 1 through 21 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 22 through 36 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 37 through 50 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 51 through 67 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 68 through 83 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 84 through 94 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 1 through 9 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 10 through 21 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 22 through 36 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 37 through 50 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 51 through 67 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 68 through 83 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 84 through 94 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 1 through 23 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 24 through 28 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 1 through 7 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 8 through 15 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 16 through 23 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 24 through 28 )

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