PDB-5dqz: Crystal Structure of Cas-DNA-PAM complex

ID or keywords:

Entry

Database: PDB / ID: 5dqz

Title

Crystal Structure of Cas-DNA-PAM complex

Components

(CRISPR-associated ...) x 2
(DNA (36-MER)) x 2

Keywords

HYDROLASE/DNA / protein-DNA complex / 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 K12 (bacteria)

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Wang, J. / Li, J. / Zhao, H. / Sheng, G. / Wang, M. / Yin, M. / Wang, Y.

Funding support

China, 1items

Citation

Journal: Cell / Year: 2015
Title: Structural and Mechanistic Basis of PAM-Dependent Spacer Acquisition in CRISPR-Cas Systems.
Authors: Wang, J. / Li, J. / Zhao, H. / Sheng, G. / Wang, M. / Yin, M. / Wang, Y.

History

Deposition	Sep 15, 2015	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Nov 11, 2015	Provider: repository / Type: Initial release
Revision 1.1	Nov 18, 2015	Group: Database references
Revision 1.2	Nov 8, 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 / pdbx_struct_oper_list / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5dqz.cif.gz	603.3 KB	Display	PDBx/mmCIF format
PDB format	pdb5dqz.ent.gz	498.1 KB	Display	PDB format
PDBx/mmJSON format	5dqz.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5dqz_validation.pdf.gz	477.9 KB	Display	wwPDB validaton report
Full document	5dqz_full_validation.pdf.gz	488.9 KB	Display
Data in XML	5dqz_validation.xml.gz	48 KB	Display
Data in CIF	5dqz_validation.cif.gz	67 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/dq/5dqz ftp://data.pdbj.org/pub/pdb/validation_reports/dq/5dqz	HTTPS FTP

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Related structure data

Related structure data	5dljC 5dqtC 5dquC 4p6iS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5dqt-1 6eos-3 5ds6-d 5cvj-d 5ds4-d 4fyr-1 6eos-2 4fyq-1 5lds-3 5vvl-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 (11) #67 - Jul 2005 TATA-Binding Protein similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #253 - Jan 2021 Expressome similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #135 - Mar 2011 Integrase similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #227 - Nov 2018 Telomerase similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #84 - Dec 2006 Transposase similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #87 - Mar 2007 Zinc Fingers similarity (1) #119 - Nov 2009 Designed DNA Crystal similarity (1) #125 - May 2010 Parvoviruses similarity (1) #131 - Nov 2010 Inteins similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #23 - Nov 2001 DNA similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #7 - Jul 2000 Nucleosome similarity (1) #8 - Aug 2000 Restriction Enzymes 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

D: CRISPR-associated endonuclease Cas1

C: CRISPR-associated endonuclease Cas1

A: CRISPR-associated endonuclease Cas1

B: CRISPR-associated endonuclease Cas1

G: DNA (36-MER)

H: DNA (36-MER)

F: CRISPR-associated endoribonuclease Cas2

E: CRISPR-associated endoribonuclease Cas2

hetero molecules

176 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)	73.771, 193.380, 193.230
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A and segid A
2	1	chain B and segid B
3	1	chain C and segid C
4	1	chain D and segid D
1	2	chain E and segid E
2	2	chain F and segid F
1	3	chain G and segid G
2	3	chain H and segid H

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID
1	1	1	chain A and segid A	A
2	1	1	chain B and segid B	B
3	1	1	chain C and segid C	C
4	1	1	chain D and segid D	D
1	1	2	chain E and segid E	E
2	1	2	chain F and segid F	F
1	1	3	chain G and segid G	G
2	1	3	chain H and segid H	H

NCS ensembles :

ID
1
2
3

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CRISPR-associated ... , 2 types, 6 molecules DCABFE

#1: Protein	CRISPR-associated endonuclease Cas1 Mass: 33235.418 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli K12 (bacteria) / Strain: K12 / Gene: ygbT, cas1, b2755, JW2725 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) References: UniProt: Q46896, Hydrolases; Acting on ester bonds
#4: Protein	CRISPR-associated endoribonuclease Cas2 Mass: 10527.212 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli K12 (bacteria) / Strain: K12 / Gene: ygbF, cas2, b2754, JW5438 / Production host: Escherichia coli (E. coli) References: UniProt: P45956, Hydrolases; Acting on ester bonds

#1: Protein

CRISPR-associated endonuclease Cas1

Mass: 33235.418 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Escherichia coli K12 (bacteria) / Strain: K12 / Gene: ygbT, cas1, b2755, JW2725 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)
References: UniProt: Q46896, Hydrolases; Acting on ester bonds

#4: Protein

CRISPR-associated endoribonuclease Cas2

Mass: 10527.212 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Escherichia coli K12 (bacteria) / Strain: K12 / Gene: ygbF, cas2, b2754, JW5438 / Production host:

Escherichia coli (E. coli)
References: UniProt: P45956, Hydrolases; Acting on ester bonds

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DNA chain , 2 types, 2 molecules GH

#2: DNA chain	DNA (36-MER) Mass: 11022.056 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: DNA-PAM-F / Source: (synth.) Escherichia coli (E. coli)
#3: DNA chain	DNA (36-MER) Mass: 10982.031 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: DNA-PAM-R / Source: (synth.) Escherichia coli (E. coli)

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Non-polymers , 2 types, 171 molecules

#5: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 169 / 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: 3.97 Å³/Da / Density % sol: 68.99 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 50mM Na cacodylate,0.9mM spermine,18mM Magnesium chloride, 1.8mM Cobalt chloride, 9% isopropanol

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

SSRF

/ Beamline: BL17U / Wavelength: 0.979 Å

Detector

Type: ADSC QUANTUM 315 / Detector: CCD / Date: May 13, 2015 / Details: Mono-chromator and mirrors

Radiation

Monochromator: SAGITALLY FOCUSED Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.979 Å / Relative weight: 1

Reflection

Resolution: 2.7→50 Å / Num. obs: 76448 / % possible obs: 99.5 % / Redundancy: 7.7 % / B_iso Wilson estimate: 69.34 Å² / R_merge(I) obs: 0.113 / Χ²: 1.135 / Net I/av σ(I): 17.295 / Net I/σ(I): 7.8 / Num. measured all: 590102

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Redundancy (%)	Num. unique all	Χ²	% possible all	R_merge(I) obs
2.7-2.8	7.8	7557	1.062	99.6
2.8-2.91	7.8	7538	1.087	99.8
2.91-3.04	7.8	7611	1.098	99.8	0.909
3.04-3.2	7.9	7580	1.101	99.8	0.535
3.2-3.4	8	7609	1.186	99.9	0.319
3.4-3.66	7.9	7619	1.272	100	0.206
3.66-4.03	7.8	7681	1.254	100	0.147
4.03-4.62	7.7	7711	1.108	99.7	0.087
4.62-5.81	7.4	7733	1.003	99.8	0.073
5.81-50	7.1	7809	1.168	96.2	0.044

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
HKL-2000		data scaling
PDB_EXTRACT	3.15	data extraction
PHASER		phasing
HKL-2000		data processing
HKL-2000		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4P6I

4p6i

Resolution: 2.7→29.534 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.13 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2239	3745	4.91 %
R_work	0.1974	72558	-
obs	0.1987	76303	99.4 %

Solvent computation

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

Displacement parameters

B_iso max: 195.98 Å² / B_iso mean: 83.0881 Å² / B_iso min: 40.99 Å²

Refinement step

Cycle: final / Resolution: 2.7→29.534 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10165	1429	2	169	11765
B_iso mean	-	-	69.6	76.27	-
Num. residues	-	-	-	-	1395

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	11959
X-RAY DIFFRACTION	f_angle_d	0.979	16536
X-RAY DIFFRACTION	f_chiral_restr	0.038	1901
X-RAY DIFFRACTION	f_plane_restr	0.007	1889
X-RAY DIFFRACTION	f_dihedral_angle_d	17.752	4541

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	5287	X-RAY DIFFRACTION	9.103	TORSIONAL
1	2	B	5287	X-RAY DIFFRACTION	9.103	TORSIONAL
1	3	C	5287	X-RAY DIFFRACTION	9.103	TORSIONAL
1	4	D	5287	X-RAY DIFFRACTION	9.103	TORSIONAL
2	1	E	880	X-RAY DIFFRACTION	9.103	TORSIONAL
2	2	F	880	X-RAY DIFFRACTION	9.103	TORSIONAL
3	1	G	666	X-RAY DIFFRACTION	9.103	TORSIONAL
3	2	H	666	X-RAY DIFFRACTION	9.103	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 27

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.7-2.7342	0.3236	132	0.3515	2612	2744	97
2.7342-2.7701	0.3644	98	0.3271	2686	2784	100
2.7701-2.808	0.3952	110	0.3181	2648	2758	100
2.808-2.8481	0.3306	152	0.3057	2677	2829	100
2.8481-2.8906	0.3511	117	0.3108	2700	2817	100
2.8906-2.9357	0.3273	179	0.2887	2589	2768	100
2.9357-2.9838	0.2955	136	0.2795	2652	2788	100
2.9838-3.0352	0.2783	120	0.2784	2691	2811	100
3.0352-3.0903	0.3246	150	0.2819	2685	2835	100
3.0903-3.1497	0.2697	144	0.2733	2635	2779	100
3.1497-3.2139	0.3053	164	0.2469	2675	2839	100
3.2139-3.2837	0.2998	145	0.2528	2672	2817	100
3.2837-3.36	0.2536	153	0.2308	2671	2824	100
3.36-3.4439	0.2857	143	0.2223	2653	2796	100
3.4439-3.5369	0.2422	125	0.2128	2722	2847	100
3.5369-3.6408	0.2397	125	0.2114	2677	2802	100
3.6408-3.7581	0.2608	155	0.2213	2698	2853	100
3.7581-3.8921	0.2379	122	0.1982	2719	2841	100
3.8921-4.0476	0.2072	142	0.1806	2697	2839	100
4.0476-4.2313	0.175	142	0.1676	2678	2820	100
4.2313-4.4537	0.1826	151	0.1495	2707	2858	100
4.4537-4.7316	0.1821	107	0.1474	2730	2837	99
4.7316-5.0953	0.1462	138	0.1511	2742	2880	100
5.0953-5.6049	0.2059	163	0.1647	2710	2873	100
5.6049-6.4087	0.2303	170	0.1775	2737	2907	100
6.4087-8.0471	0.1925	141	0.1749	2791	2932	100
8.0471-29.5361	0.167	121	0.1687	2704	2825	92

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	2.0717	-1.1633	0.5035	2.5567	-1.3764	2.369	0.0663	0.2282	-0.34	-0.3555	-0.1249	0.0465	0.5194	-0.1025	0.0188	0.7567	0.0086	-0.0144	0.5256	-0.1258	0.5879	35.1503	-30.524	-76.5764
2	3.2619	-1.912	-0.6551	2.197	-0.3491	4.7069	-0.5506	1.4047	-0.0734	-1.0124	0.4156	1.4763	-0.0253	-2.3159	-0.0082	0.929	-0.0936	-0.1215	1.4533	-0.1171	1.012	4.9124	-20.7243	-89.017
3	3.5379	1.2447	-2.0204	3.1261	-0.9559	4.0618	0.0393	0.1251	-0.1742	0.2322	-0.0593	0.6451	0.1027	-0.8006	0.0101	0.5121	-0.0611	0.0053	0.6926	-0.0809	0.727	11.5529	-26.2843	-71.3719
4	1.5479	-0.1925	0.9977	2.9713	-0.7987	5.0286	0.0279	0.003	0.1799	0.3178	-0.0557	-0.0387	0.1095	-0.0677	0.0295	0.5276	0.0257	0.0435	0.3594	-0.0309	0.4337	39.7561	-15.9432	-69.0688
5	4.9127	-0.4128	-0.1037	1.4761	-0.0797	1.412	0.0917	0.4117	0.2346	-0.4063	-0.0826	-0.157	-0.2142	0.1382	-0.0231	0.7768	0.0658	0.056	0.6067	0.0192	0.4743	47.3864	-5.4461	-90.3958
6	6.7325	1.8286	-2.3008	2.1137	-0.5288	1.9675	0.104	-0.1675	0.0215	-0.076	-0.1018	0.1452	0.0511	-0.0183	0.0222	0.6556	0.1033	0.0302	0.5298	-0.0873	0.5932	35.5793	-4.7259	-76.789
7	3.8016	-0.4654	-0.2556	3.2543	-3.0259	3.5554	0.0374	-0.3	0.3413	0.6963	0.0105	-0.0338	-0.4896	-0.2226	-0.0457	0.8025	-0.0171	-0.0073	0.6181	-0.1134	0.4633	54.5108	25.0013	-14.4062
8	4.676	3.0759	0.6597	7.7696	-0.4035	1.4506	0.2096	-0.4607	0.6294	0.4143	-0.2824	-0.1012	-0.3014	0.4692	0.0149	0.844	-0.0545	0.0672	0.5708	-0.1059	0.8661	66.6019	40.8276	-30.4409
9	6.6377	-0.7154	-4.481	1.8176	-0.4412	8.6596	-0.4176	-0.4719	0.8215	-0.3108	0.3373	-2.1849	-0.7116	2.2986	0.0307	0.9739	-0.164	-0.1015	1.0307	-0.1392	1.4228	87.4841	40.8455	-27.4746
10	5.7719	-1.5299	1.1655	4.1743	-0.8428	3.4352	0.2593	-0.1456	0.0934	-0.2404	-0.0314	-0.7586	0.19	0.8339	-0.2073	0.5806	0.0074	-0.0018	0.7291	-0.054	0.6888	83.4152	21.5511	-25.9641
11	3.8513	-2.6655	5.7399	6.784	-1.5351	9.7443	0.0082	0.6525	1.0386	0.183	-0.5311	-1.0332	0.5633	1.8882	0.4307	0.707	0.0746	-0.0791	0.9955	-0.0105	0.8785	80.2583	28.1936	-23.1298
12	4.1964	-0.9306	1.3969	2.814	-1.6603	4.2085	-0.0087	-0.6242	-0.2426	0.4457	-0.0279	-0.4888	-0.0135	0.2011	0.0177	0.5265	0.0086	-0.0655	0.8367	-0.1312	0.7272	76.7408	24.1382	-16.0789
13	1.6757	0.9613	-0.0198	5.5313	-0.8933	2.5664	0.0822	0.0547	-0.0046	0.1049	-0.0117	-0.0107	0.2153	-0.0328	-0.1172	0.5415	0.0394	0.0377	0.4314	-0.0479	0.381	52.4431	20.8111	-32.3885
14	4.4816	-0.5064	0.3162	1.8507	-0.053	1.516	0.1556	0.248	0.1975	-0.1506	-0.0639	0.0775	-0.272	-0.0217	-0.0996	0.6542	0.0274	0.0739	0.4375	-0.0012	0.5226	48.7368	37.5264	-43.0445
15	3.0604	-0.7262	-2.1793	0.5528	-0.5033	4.3541	0.6748	0.1873	-0.1626	-0.7002	-0.5818	-0.2334	-0.7555	-2.0707	-0.5632	1.2767	-0.1263	0.0609	0.92	0.2071	1.162	33.2547	-50.9283	-62.7829
16	5.2443	1.9567	4.4407	1.8219	0.9424	6.4226	0.6392	-1.1283	-0.3166	1.3117	-0.5329	-0.7154	0.442	-0.7805	-0.1558	1.4082	-0.2403	-0.0755	0.7251	0.0583	0.7015	37.4298	-28.6992	-45.2029
17	7.0403	3.8272	4.5647	4.195	2.2852	7.1856	0.7797	-0.7597	-1.0305	0.4203	-0.0951	-0.9202	0.2439	-0.7135	-0.6333	1.1956	-0.0669	-0.1413	0.7637	-0.0131	0.8237	50.723	-9.3196	-23.9345
18	8.9119	4.319	-4.8647	5.8182	-4.7402	6.2836	-0.123	0.4395	-0.4111	0.3144	0.0586	-0.3981	0.4448	-0.0183	0.1696	0.9202	0.0784	-0.0539	0.6143	-0.1045	0.8301	73.8863	13.0406	-24.3666
19	3.5663	-1.369	-0.3706	9.0382	3.9287	5.7678	1.2472	-1.0828	-0.0584	-0.5282	-0.3257	-2.5896	-0.8137	-1.4757	-0.6584	1.1996	0.0719	-0.0864	1.1121	0.1929	0.8274	58.955	14.5282	2.6051
20	4.8513	3.3916	0.9099	5.1474	-1.282	2.1287	0.4726	-0.4524	-1.2782	0.1502	0.0807	-0.4922	1.1777	-0.7885	-0.5183	1.3723	-0.0971	-0.2726	0.6792	0.0737	0.8308	54.7718	-3.0298	-19.5841
21	7.5933	4.9665	3.303	7.7537	2.0559	3.8964	0.6556	-0.7621	-0.8675	0.126	-0.7119	-0.4786	0.5249	-0.9566	0.0284	1.1596	-0.1455	-0.0402	0.7246	-0.0132	0.831	41.392	-24.4506	-39.0106
22	9.48	-4.9036	4.581	6.1491	-3.9992	5.8225	-0.2184	-0.3751	0.4469	0.5323	0.0379	-0.0559	0.3087	-0.4879	0.1475	0.9222	-0.0821	0.0641	0.7782	-0.0855	0.5505	18.3246	-23.9746	-61.3098
23	5.8125	2.9197	-1.8029	3.5761	-3.0128	2.8612	-0.1806	-0.229	-0.2047	-0.2596	-0.4091	-0.3628	0.1753	-0.3849	0.3303	0.7092	0.061	0.0424	0.4666	-0.1889	0.461	41.3274	-1.5947	-50.4779
24	6.408	-0.9194	4.2886	8.531	-0.937	2.9065	-0.0528	-0.6746	0.0568	0.7169	0.0456	0.0539	0.4539	-0.7842	-0.0432	0.7727	-0.0407	0.0575	0.3848	-0.0117	0.404	36.0752	-13.7744	-49.4232
25	6.6151	-2.6716	4.7499	1.5189	-1.7802	5.5396	0.1443	0.4141	0.023	-0.0945	-0.233	-0.0522	-0.1696	0.009	0.1223	0.7127	-0.0004	0.0266	0.4566	-0.0487	0.4653	43.6683	-6.3966	-52.8958
26	9.7865	1.4113	-2.3101	6.3422	-4.083	9.2858	0.0961	0.0195	0.4712	0.2185	-0.4691	0.5529	-0.5979	-1.5588	0.2236	0.6132	0.0591	-0.0139	0.5476	-0.1501	0.5309	31.0016	-2.9777	-53.7534
27	8.7822	0.9878	-0.9676	2.8987	-2.7001	3.0332	0.3163	-0.3255	0.8295	1.1377	-0.4156	0.9553	-0.7868	-0.4834	0.0102	0.7695	0.0362	0.0563	0.567	-0.1489	0.4839	37.2585	2.497	-46.7695
28	3.9108	2.4562	0.8239	1.7021	1.1121	4.5738	0.1688	-0.1316	0.2355	0.1322	-0.2509	0.6447	0.4622	-0.3418	0.1292	0.7585	0.0459	0.1197	0.5941	-0.0977	0.5435	36.2857	3.6553	-39.1096
29	6.6627	-0.8378	0.5053	9.0927	-2.9226	6.2204	0.5736	-0.1362	0.2081	0.1059	-0.5939	0.8977	-0.553	0.3392	0.077	1.0021	-0.0232	0.1149	0.6013	-0.1248	0.6444	38.6054	7.5182	-33.7924
30	5.8347	-3.1164	4.111	4.1349	-3.9877	4.3638	0.0438	-0.0576	-0.5752	0.2558	0.2716	-0.2255	0.1784	-0.2657	-0.2537	0.9096	0.0732	0.0676	0.408	-0.1647	0.5077	52.353	0.18	-43.7796
31	4.6151	2.5733	-1.1709	4.6281	0.6426	1.7269	0.2258	-0.1092	0.0208	0.104	-0.1176	-0.3199	0.0249	-0.0987	-0.0503	0.7098	0.0318	-0.0198	0.4247	-0.0287	0.4474	51.3532	4.1456	-39.0912
32	8.8798	-3.9994	2.5056	5.2186	-6.0117	7.7066	0.0854	0.2498	0.3889	-0.531	0.0153	-1.9609	-0.1873	0.6893	-0.1804	0.7899	-0.0464	0.0391	0.605	-0.133	0.6255	61.1642	5.5021	-45.3572
33	4.5383	-2.3839	3.5353	3.3757	-2.9526	3.4999	0.4604	0.6973	-0.4824	-0.3993	-0.053	-0.7051	0.8896	1.4383	-0.3027	0.7384	0.0629	0.0675	0.5088	-0.0877	0.6248	55.3441	-2.0625	-51.2688
34	6.2034	1.5987	5.9967	3.2593	3.5706	7.2841	0.0133	0.0053	-0.1385	0.8637	0.3334	-0.0843	-0.1172	1.0388	-0.3047	0.796	0.147	0.0299	0.4873	-0.0956	0.7416	55.69	-13.4774	-51.6961
35	3.7031	0.4212	-0.5646	2.8945	-2.759	7.5216	0.6201	0.1363	0.0707	-0.7617	-0.0781	0.361	0.0349	0.6947	-0.4837	1.0191	0.112	0.0678	0.6263	-0.1188	0.6563	53.5673	-14.5135	-55.7659

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'D' and (resid 15 through 108 )	D
2	X-RAY DIFFRACTION	2	chain 'D' and (resid 109 through 133 )	D
3	X-RAY DIFFRACTION	3	chain 'D' and (resid 134 through 281 )	D
4	X-RAY DIFFRACTION	4	chain 'C' and (resid 2 through 108 )	C
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 109 through 238 )	C
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 239 through 305 )	C
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 15 through 88 )	A
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 89 through 108 )	A
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 109 through 133 )	A
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 134 through 213 )	A
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 214 through 227 )	A
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 228 through 281 )	A
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 2 through 108 )	B
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 109 through 305 )	B
15	X-RAY DIFFRACTION	15	chain 'G' and (resid 2 through 6 )	G
16	X-RAY DIFFRACTION	16	chain 'G' and (resid 7 through 16 )	G
17	X-RAY DIFFRACTION	17	chain 'G' and (resid 17 through 26 )	G
18	X-RAY DIFFRACTION	18	chain 'G' and (resid 27 through 37 )	G
19	X-RAY DIFFRACTION	19	chain 'H' and (resid 2 through 6 )	H
20	X-RAY DIFFRACTION	20	chain 'H' and (resid 7 through 16 )	H
21	X-RAY DIFFRACTION	21	chain 'H' and (resid 17 through 26 )	H
22	X-RAY DIFFRACTION	22	chain 'H' and (resid 27 through 37 )	H
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 1 through 9 )	F
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 10 through 21 )	F
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 22 through 36 )	F
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 37 through 50 )	F
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 51 through 67 )	F
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 68 through 83 )	F
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 84 through 94 )	F
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 1 through 12 )	E
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 13 through 36 )	E
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 37 through 50 )	E
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 51 through 73 )	E
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 74 through 83 )	E
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 84 through 94 )	E

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