PDB-5fw3: Crystal structure of SpCas9 variant VRER bound to sgRNA and TGCG ...

ID or keywords:

Entry

Database: PDB / ID: 5fw3

Title

Crystal structure of SpCas9 variant VRER bound to sgRNA and TGCG PAM target DNA

Components

CRISPR-ASSOCIATED ENDONUCLEASE CAS9/CSN1
NON-TARGET DNA STRAND
SGRNA
TARGET DNA STRAND

Keywords

HYDROLASE/DNA/RNA / HYDROLASE-DNA-RNA COMPLEX / CRISPR / CAS9 / ENDONUCLEASE / PAM / GENOME EDITING / RNP / PROTEIN-RNA COMPLEX

Function / homology

Function and homology information

maintenance of CRISPR repeat elements / 3'-5' exonuclease activity / DNA endonuclease activity / defense response to virus / Hydrolases; Acting on ester bonds / DNA binding / RNA binding / metal ion binding
Similarity search - Function

Biological species

STREPTOCOCCUS PYOGENES (bacteria)
SYNTHETIC CONSTRUCT (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Anders, C. / Bargsten, K. / Jinek, M.

Citation

Journal: Mol.Cell / Year: 2016
Title: Structural Plasticity of Pam Recognition by Engineered Variants of the RNA-Guided Endonuclease Cas9.
Authors: Anders, C. / Bargsten, K. / Jinek, M.

History

Deposition	Feb 11, 2016	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 15, 2016	Provider: repository / Type: Initial release
Revision 2.0	Oct 23, 2019	Group: Atomic model / Data collection / Other / Category: atom_site / pdbx_database_status Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _pdbx_database_status.status_code_sf
Revision 2.1	Jan 10, 2024	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_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_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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	5fw3.cif.gz	956.6 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5fw3_validation.pdf.gz	477.6 KB	Display	wwPDB validaton report
Full document	5fw3_full_validation.pdf.gz	501.4 KB	Display
Data in XML	5fw3_validation.xml.gz	49.8 KB	Display
Data in CIF	5fw3_validation.cif.gz	70.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/fw/5fw3 ftp://data.pdbj.org/pub/pdb/validation_reports/fw/5fw3	HTTPS FTP

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Related structure data

Related structure data	5fw1C 5fw2C 4un3S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5fw2-d 6k57-d 5b2t-d 6k4q-d 6k4p-d 6k4u-d 4un3-d 5b2r-d 5fw1-d 4un5-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 (16) #253 - Jan 2021 Expressome similarity (2) #121 - Jan 2010 70S Ribosomes similarity (1) #130 - Oct 2010 Riboswitches similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1) #67 - Jul 2005 TATA-Binding Protein similarity (1) #157 - Jan 2013 Transfer-Messenger RNA similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #87 - Mar 2007 Zinc Fingers similarity (2) #91 - Jul 2007 Thymine Dimers similarity (1) #229 - Jan 2019 Fluorescent RNA Aptamers similarity (1) #260 - Aug 2021 Ribonuclease P similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #227 - Nov 2018 Telomerase similarity (2) #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) #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) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #84 - Dec 2006 Transposase similarity (1) #10 - Oct 2000 Ribosome similarity (1) #210 - Jun 2017 Adenine Riboswitch in Action 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) #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) #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) #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) #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 (2)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

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Deposited unit

A: SGRNA

B: CRISPR-ASSOCIATED ENDONUCLEASE CAS9/CSN1

C: TARGET DNA STRAND

D: NON-TARGET DNA STRAND

hetero molecules

199 kDa, 4 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)	177.520, 67.800, 187.700
Angle α, β, γ (deg.)	90.00, 111.15, 90.00
Int Tables number	5
Space group name H-M	C121

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DNA chain , 2 types, 2 molecules CD

#3: DNA chain	TARGET DNA STRAND Mass: 8553.552 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) SYNTHETIC CONSTRUCT (others)
#4: DNA chain	NON-TARGET DNA STRAND Mass: 3710.454 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) SYNTHETIC CONSTRUCT (others)

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RNA chain / Protein , 2 types, 2 molecules AB

#1: RNA chain	SGRNA Mass: 26788.984 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) SYNTHETIC CONSTRUCT (others)
#2: Protein	CRISPR-ASSOCIATED ENDONUCLEASE CAS9/CSN1 / CAS9 VRER VARIANT / SPCAS9 Mass: 158987.203 Da / Num. of mol.: 1 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) STREPTOCOCCUS PYOGENES (bacteria) / Strain: M1 / Plasmid: PEC-K-MBP / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): ROSETTA 2 References: UniProt: Q99ZW2, Hydrolases; Acting on ester bonds

#1: RNA chain

SGRNA

Mass: 26788.984 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) SYNTHETIC CONSTRUCT (others)

#2: Protein

CRISPR-ASSOCIATED ENDONUCLEASE CAS9/CSN1 / CAS9 VRER VARIANT / SPCAS9

Mass: 158987.203 Da / Num. of mol.: 1 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

STREPTOCOCCUS PYOGENES (bacteria) / Strain: M1 / Plasmid: PEC-K-MBP / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): ROSETTA 2
References: UniProt: Q99ZW2, Hydrolases; Acting on ester bonds

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Non-polymers , 3 types, 165 molecules

#5: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#6: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: K
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 152 / Source method: isolated from a natural source / Formula: H₂O

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Details

Sequence details	THE N-TERMINAL GAAS SEQUENCE IS DERIVED FROM THE EXPRESSION VECTOR. THE D10A AND H840A MUTATIONS ...THE N-TERMINAL GAAS SEQUENCE IS DERIVED FROM THE EXPRESSION VECTOR. THE D10A AND H840A MUTATIONS HAVE BEEN ENGINEERED TO INACTIVATE THE ENZYME. THE G1218R, D1135V, R1335E, T1337R MUTATIONS ARE SPECIFIC FOR THE VRER SPYCAS9 VARIANT.

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.57 Å³/Da / Density % sol: 52 % / Description: NONE
Crystal grow	pH: 8.5 / Details: 0.1 M TRIS PH 8.5 0.3M KSCN 15% (W/V) PEG 3400

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1
Detector	Type: DECTRIS PILATUS / Detector: PIXEL / Date: Aug 22, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.7→47.98 Å / Num. obs: 57691 / % possible obs: 99.9 % / Observed criterion σ(I): 1.9 / Redundancy: 7 % / B_iso Wilson estimate: 48.68 Å² / R_merge(I) obs: 0.13 / Net I/σ(I): 13.2
Reflection shell	Resolution: 2.7→2.77 Å / Redundancy: 6.6 % / R_merge(I) obs: 0.9 / Mean I/σ(I) obs: 1.9 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4UN3

4un3

Resolution: 2.7→47.983 Å / SU ML: 0.37 / σ(F): 1.25 / Phase error: 27.5 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2419	5612	5 %
R_work	0.2144	-	-
obs	0.2159	57665	99.92 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.7→47.983 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10824	2525	13	152	13514

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	13877
X-RAY DIFFRACTION	f_angle_d	0.682	19183
X-RAY DIFFRACTION	f_dihedral_angle_d	17.686	8133
X-RAY DIFFRACTION	f_chiral_restr	0.041	2192
X-RAY DIFFRACTION	f_plane_restr	0.003	2014

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 (%)
2.7-2.7307	0.3946	183	0.3547	3489	X-RAY DIFFRACTION	100
2.7307-2.7628	0.3746	189	0.3136	3539	X-RAY DIFFRACTION	100
2.7628-2.7965	0.3153	188	0.3137	3577	X-RAY DIFFRACTION	100
2.7965-2.8319	0.2988	188	0.2842	3505	X-RAY DIFFRACTION	100
2.8319-2.8692	0.3208	195	0.2844	3602	X-RAY DIFFRACTION	100
2.8692-2.9085	0.3492	181	0.3033	3510	X-RAY DIFFRACTION	100
2.9085-2.95	0.3185	191	0.2937	3612	X-RAY DIFFRACTION	100
2.95-2.994	0.3098	190	0.2962	3504	X-RAY DIFFRACTION	100
2.994-3.0408	0.3359	184	0.2951	3520	X-RAY DIFFRACTION	100
3.0408-3.0907	0.3248	181	0.2766	3606	X-RAY DIFFRACTION	100
3.0907-3.1439	0.3316	189	0.2782	3515	X-RAY DIFFRACTION	100
3.1439-3.2011	0.2698	190	0.2595	3543	X-RAY DIFFRACTION	100
3.2011-3.2627	0.2569	192	0.2426	3544	X-RAY DIFFRACTION	100
3.2627-3.3292	0.2609	186	0.2355	3518	X-RAY DIFFRACTION	100
3.3292-3.4016	0.2898	188	0.2369	3610	X-RAY DIFFRACTION	100
3.4016-3.4807	0.3008	181	0.2435	3478	X-RAY DIFFRACTION	100
3.4807-3.5677	0.2519	192	0.2258	3616	X-RAY DIFFRACTION	100
3.5677-3.6642	0.2759	190	0.2145	3497	X-RAY DIFFRACTION	100
3.6642-3.7719	0.2136	193	0.207	3564	X-RAY DIFFRACTION	100
3.7719-3.8936	0.202	176	0.1884	3493	X-RAY DIFFRACTION	100
3.8936-4.0327	0.2098	180	0.1867	3542	X-RAY DIFFRACTION	100
4.0327-4.1941	0.237	197	0.1854	3594	X-RAY DIFFRACTION	100
4.1941-4.3849	0.1849	185	0.1796	3520	X-RAY DIFFRACTION	100
4.3849-4.6159	0.2355	186	0.1785	3549	X-RAY DIFFRACTION	100
4.6159-4.9048	0.194	183	0.1654	3569	X-RAY DIFFRACTION	100
4.9048-5.2831	0.2081	192	0.1677	3584	X-RAY DIFFRACTION	100
5.2831-5.8139	0.2061	186	0.1718	3511	X-RAY DIFFRACTION	100
5.8139-6.6533	0.2111	184	0.1908	3551	X-RAY DIFFRACTION	100
6.6533-8.3752	0.1798	191	0.1799	3556	X-RAY DIFFRACTION	100
8.3752-47.9902	0.1948	181	0.1933	3546	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	1.2673	0.2919	-0.4168	0.3472	-0.017	1.2077	0.0301	0.0806	0.0908	0.0366	0.0119	-0.0055	-0.0121	0.2012	-0.0612	0.2265	-0.0331	-0.0126	0.1979	0.0002	0.2324	111.1272	66.5513	207.9633
2	2.3136	-0.1504	-1.432	1.9535	-0.4871	2.1029	0.264	0.2437	-0.2844	0.0473	-0.4908	0.3698	-0.6803	-0.0432	0.1798	0.7703	0.0051	-0.001	0.6871	-0.0997	0.6383	138.9582	57.4722	241.2633
3	1.3294	-0.3119	-0.2245	0.0677	0.0689	1.7925	-0.0069	-0.1707	-0.0931	0.0353	0.1053	0.0573	0.1371	0.5991	-0.0769	0.2334	-0.0018	-0.0232	0.3785	0.016	0.3065	126.4474	64.1906	214.7241
4	1.7523	-0.0832	0.152	0.8476	-0.7439	2.057	-0.075	-0.2493	-0.1859	0.3583	-0.0163	-0.2303	-0.3172	0.0445	0.0756	0.4823	0.0246	-0.0928	0.2229	-0.0358	0.3873	112.6153	76.602	257.335
5	0.6391	0.2845	0.5209	0.5213	0.03	0.7321	-0.0834	-0.0426	-0.0091	0.1988	-0.0241	0.0855	-0.0041	-0.2538	0.065	0.4074	0.0272	0.0811	0.3811	0.003	0.3214	89.732	69.7524	241.3465
6	1.5257	-0.0647	0.104	1.8747	0.1701	1.8185	-0.0678	0.1246	-0.1916	-0.1776	0.1331	-0.0879	0.3726	0.1652	-0.0266	0.5204	0.0454	-0.0454	0.4023	-0.0115	0.4582	108.5086	36.7626	240.5618
7	0.8902	0.156	-0.0864	0.3988	-0.0035	0.8828	-0.0658	0.0546	-0.1089	0.0727	0.0628	0.0081	0.3685	-0.2303	-0.0141	0.4044	-0.0992	0.0311	0.256	-0.0638	0.342	82.7871	47.0843	220.9562
8	1.517	-0.866	-0.282	2.4203	0.8878	2.7449	-0.223	0.0624	-0.1059	0.1069	0.2095	0.0486	0.2925	-0.5727	-0.0466	0.5496	-0.0099	-0.0034	0.6491	-0.1045	0.5134	98.6918	64.2669	247.0207
9	1.0607	0.1503	0.1256	0.5172	-0.0444	0.8988	0.142	0.0218	0.1641	0.0613	0.1527	-0.132	0.2797	0.3282	-0.2448	0.2558	-0.0129	0.0002	0.2963	-0.0254	0.2953	118.5687	62.1621	206.7601
10	0.3583	0.4545	0.106	0.7115	0.6182	1.7736	0.1999	0.6709	-0.1278	-0.6564	0.1108	0.1249	0.4526	-0.3436	-0.3145	1.1851	0.1859	-0.0983	1.1224	-0.1698	0.6267	132.0858	41.4032	176.7237
11	1.0861	0.2028	0.4014	0.2957	-0.1522	1.1813	0.0537	0.1115	0.032	-0.0366	-0.0344	0.0687	-0.0542	0.06	-0.0162	0.1814	-0.0218	-0.0141	0.2064	-0.011	0.2386	106.809	68.663	204.8507
12	2.9159	1.5679	0.3042	1.9531	0.2601	1.1948	0.071	-0.4593	0.7481	-0.1295	-0.1284	-1.0271	-0.9607	1.1461	-0.02	1.0396	-0.1474	0.1466	1.0578	-0.0205	1.0122	71.9232	74.0792	211.8276
13	3.0737	1.1056	-0.419	6.0171	-0.705	5.5689	0.3792	0.4917	-0.247	-0.0516	-0.0847	-0.0882	-0.0325	-0.9785	-0.1958	0.6989	-0.1175	0.016	0.9253	-0.237	0.6347	94.4124	37.0028	194.0278
14	0.8626	-0.1509	0.1862	0.011	0.0029	0.8018	0.0391	-0.1702	-0.0107	0.1486	0.0709	0.0991	0.279	0.0379	-0.0911	0.4252	-0.085	0.0145	0.3427	0.0197	0.3499	103.6163	60.9158	233.0179
15	3.7799	-0.3153	-0.6029	4.2453	-0.0941	2.4182	0.0609	0.2589	-0.6126	0.3366	0.109	-0.8661	0.4851	0.6309	-0.2316	0.5886	-0.0347	0.0936	0.4686	-0.1295	0.608	98.959	44.5507	200.8576

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'B' AND (RESID 3 THROUGH 180 )
2	X-RAY DIFFRACTION	2	CHAIN 'B' AND (RESID 181 THROUGH 300 )
3	X-RAY DIFFRACTION	3	CHAIN 'B' AND (RESID 301 THROUGH 512 )
4	X-RAY DIFFRACTION	4	CHAIN 'B' AND (RESID 513 THROUGH 663 )
5	X-RAY DIFFRACTION	5	CHAIN 'B' AND (RESID 664 THROUGH 790 )
6	X-RAY DIFFRACTION	6	CHAIN 'B' AND (RESID 791 THROUGH 872 )
7	X-RAY DIFFRACTION	7	CHAIN 'B' AND (RESID 873 THROUGH 1365 )
8	X-RAY DIFFRACTION	8	CHAIN 'A' AND (RESID 1 THROUGH 10 )
9	X-RAY DIFFRACTION	9	CHAIN 'A' AND (RESID 11 THROUGH 30 )
10	X-RAY DIFFRACTION	10	CHAIN 'A' AND (RESID 31 THROUGH 40 )
11	X-RAY DIFFRACTION	11	CHAIN 'A' AND (RESID 41 THROUGH 70 )
12	X-RAY DIFFRACTION	12	CHAIN 'A' AND (RESID 71 THROUGH 81 )
13	X-RAY DIFFRACTION	13	CHAIN 'C' AND (RESID 1 THROUGH 5 )
14	X-RAY DIFFRACTION	14	CHAIN 'C' AND (RESID 6 THROUGH 28 )
15	X-RAY DIFFRACTION	15	CHAIN 'D' AND (RESID 2 THROUGH 12 )

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