PDB-5xuz: Crystal structure of Lachnospiraceae bacterium ND2006 Cpf1 in com...

ID or keywords:

Entry

Database: PDB / ID: 5xuz

Title

Crystal structure of Lachnospiraceae bacterium ND2006 Cpf1 in complex with crRNA and target DNA (CCCA PAM)

Components

DNA (29-MER)
DNA (5'-D(*CP*GP*TP*CP*CP*CP*CP*CP*A)-3')
LbCpf1
crRNA

Keywords

HYDROLASE/RNA/DNA /

nuclease / HYDROLASE-RNA-DNA complex /

HYDROLASE

Function / homology

Function and homology information

CRISPR-associated endonuclease Cas12a /

Cas12a, REC1 domain /

Cas12a, RuvC nuclease domain /

Cas12a, nuclease domain / Alpha helical recognition lobe domain /

Nuclease domain / RuvC nuclease domain
Similarity search - Domain/homology

Biological species

Lachnospiraceae bacterium ND2006 (bacteria)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.4 Å

Authors

Yamano, T. / Nishimasu, H. / Ishitani, R. / Nureki, O.

Citation

Journal: Mol. Cell / Year: 2017
Title: Structural Basis for the Canonical and Non-canonical PAM Recognition by CRISPR-Cpf1.
Authors: Yamano, T. / Zetsche, B. / Ishitani, R. / Zhang, F. / Nishimasu, H. / Nureki, O.

History

Deposition	Jun 26, 2017	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Aug 9, 2017	Provider: repository / Type: Initial release
Revision 1.1	Dec 6, 2017	Group: Database references / Category: citation Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Nov 22, 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_conn_angle / struct_conn 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.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

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

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

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Related structure data

Related structure data	5xusSC 5xutC 5xuuC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5xuu-d 6gtg-d 6i1l-1 5xus-d 6ays-d 6ehm-d 2wqd-1 5b43-d 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 - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#253 - Jan 2021 Expressome similarity (2) #181 - Jan 2015 Cascade and CRISPR similarity (2) #121 - Jan 2010 70S Ribosomes similarity (1) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1) #130 - Oct 2010 Riboswitches similarity (1) #67 - Jul 2005 TATA-Binding Protein similarity (1) #157 - Jan 2013 Transfer-Messenger RNA similarity (1) #229 - Jan 2019 Fluorescent RNA Aptamers similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #260 - Aug 2021 Ribonuclease P similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #87 - Mar 2007 Zinc Fingers similarity (2) #255 - Mar 2021 Cisplatin and DNA similarity (1) #249 - Sep 2020 SARS-CoV-2 RNA-dependent RNA Polymerase 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) #122 - Feb 2010 Enhanceosome similarity (1) #10 - Oct 2000 Ribosome similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #210 - Jun 2017 Adenine Riboswitch in Action similarity (1) #84 - Dec 2006 Transposase similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #135 - Mar 2011 Integrase similarity (1) #245 - May 2020 Spliceosomes similarity (1) #105 - Sep 2008 Ribonuclease A similarity (1) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (1) #65 - May 2005 Self-splicing RNA similarity (1) #226 - Oct 2018 Aminoglycoside Antibiotics and Resistance similarity (1) #98 - Feb 2008 Small Interfering RNA similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #161 - May 2013 Ricin similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1) #81 - Sep 2006 Elongation Factors similarity (1) #125 - May 2010 Parvoviruses similarity (1) #266 - Feb 2022 Oligosaccharyltransferase similarity (1) #131 - Nov 2010 Inteins similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #230 - Feb 2019 Initiation Factor eIF4E 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) #8 - Aug 2000 Restriction Enzymes similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #143 - Nov 2011 Toll-like Receptors similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #106 - Oct 2008 Poly(A) Polymerase similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #104 - Aug 2008 Selenocysteine Synthase similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #119 - Nov 2009 Designed DNA Crystal similarity (1) #7 - Jul 2000 Nucleosome 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: LbCpf1

B: crRNA

C: DNA (29-MER)

D: DNA (5'-D(*CP*GP*TP*CP*CP*CP*CP*CP*A)-3')

E: LbCpf1

F: crRNA

G: DNA (29-MER)

H: DNA (5'-D(*CP*GP*TP*CP*CP*CP*CP*CP*A)-3')

hetero molecules

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

1

A: LbCpf1

B: crRNA

C: DNA (29-MER)

D: DNA (5'-D(*CP*GP*TP*CP*CP*CP*CP*CP*A)-3')

hetero molecules

defined by author&software
Evidence: gel filtration
169 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: LbCpf1

F: crRNA

G: DNA (29-MER)

H: DNA (5'-D(*CP*GP*TP*CP*CP*CP*CP*CP*A)-3')

hetero molecules

defined by author&software
169 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	101.946, 103.540, 342.683
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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DNA chain , 2 types, 4 molecules CGDH

#3: DNA chain	DNA (29-MER) / Target DNA strand Mass: 8920.735 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: DNA chain	DNA (5'-D(CPGPTPCPCPCPCPCPA)-3') / Non-target DNA strand Mass: 2636.739 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source*: (synth.) synthetic construct (others)

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Protein / RNA chain , 2 types, 4 molecules AEBF

#1: Protein	LbCpf1 Mass: 144170.625 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lachnospiraceae bacterium ND2006 (bacteria) Production host: Escherichia coli (E. coli) / References: UniProt: A0A182DWE3*PLUS
#2: RNA chain	crRNA Mass: 12879.634 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 4 types, 464 molecules

#5: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#6: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₆O₂
#7: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#8: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 455 / 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: 2.68 Å³/Da / Density % sol: 54.13 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5 / Details: PEG3350, MIB buffer, pH 5.0

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Aug 29, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.4→49.851 Å / Num. obs: 138250 / % possible obs: 97.3 % / Redundancy: 4 % / Net I/σ(I): 9.2
Reflection shell	Resolution: 2.4→2.44 Å

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Processing

Software

Name	Version	Classification
PHENIX	(1.11.1_2575)	refinement
DIALS		data reduction
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5XUS

5xus

Resolution: 2.4→49.851 Å / SU ML: 0.3 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.31 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2294	6679	4.84 %
R_work	0.1775	-	-
obs	0.1801	138080	96.93 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.4→49.851 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19670	3236	21	455	23382

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	23762
X-RAY DIFFRACTION	f_angle_d	0.883	32740
X-RAY DIFFRACTION	f_dihedral_angle_d	18.526	13821
X-RAY DIFFRACTION	f_chiral_restr	0.05	3604
X-RAY DIFFRACTION	f_plane_restr	0.005	3641

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 (%)
2.4-2.4273	0.2777	169	0.2155	3632	X-RAY DIFFRACTION	80
2.4273-2.4558	0.2978	216	0.2152	3828	X-RAY DIFFRACTION	87
2.4558-2.4858	0.2622	204	0.2069	4175	X-RAY DIFFRACTION	93
2.4858-2.5173	0.2907	204	0.2081	4309	X-RAY DIFFRACTION	97
2.5173-2.5504	0.2733	222	0.2106	4403	X-RAY DIFFRACTION	98
2.5504-2.5853	0.3068	237	0.2062	4303	X-RAY DIFFRACTION	97
2.5853-2.6222	0.2839	188	0.2106	4385	X-RAY DIFFRACTION	98
2.6222-2.6614	0.3105	229	0.2156	4366	X-RAY DIFFRACTION	97
2.6614-2.703	0.3091	221	0.2243	4378	X-RAY DIFFRACTION	98
2.703-2.7473	0.334	199	0.2437	4416	X-RAY DIFFRACTION	97
2.7473-2.7946	0.2951	206	0.2367	4368	X-RAY DIFFRACTION	97
2.7946-2.8455	0.2858	217	0.2271	4427	X-RAY DIFFRACTION	99
2.8455-2.9002	0.294	237	0.2321	4410	X-RAY DIFFRACTION	99
2.9002-2.9594	0.2989	211	0.227	4481	X-RAY DIFFRACTION	99
2.9594-3.0237	0.2707	216	0.2128	4472	X-RAY DIFFRACTION	100
3.0237-3.094	0.2663	254	0.2128	4410	X-RAY DIFFRACTION	99
3.094-3.1714	0.2847	200	0.21	4177	X-RAY DIFFRACTION	93
3.1714-3.2571	0.2648	193	0.2127	4340	X-RAY DIFFRACTION	96
3.2571-3.353	0.2722	242	0.2073	4459	X-RAY DIFFRACTION	99
3.353-3.4612	0.233	247	0.1938	4459	X-RAY DIFFRACTION	99
3.4612-3.5848	0.2421	226	0.1893	4479	X-RAY DIFFRACTION	100
3.5848-3.7283	0.2398	213	0.1755	4545	X-RAY DIFFRACTION	100
3.7283-3.8979	0.227	247	0.1659	4451	X-RAY DIFFRACTION	99
3.8979-4.1034	0.1925	254	0.1494	4497	X-RAY DIFFRACTION	100
4.1034-4.3603	0.1775	228	0.1477	4545	X-RAY DIFFRACTION	100
4.3603-4.6967	0.1933	245	0.1392	4283	X-RAY DIFFRACTION	94
4.6967-5.1689	0.19	234	0.141	4542	X-RAY DIFFRACTION	99
5.1689-5.9159	0.1951	241	0.1483	4567	X-RAY DIFFRACTION	100
5.9159-7.4494	0.1997	225	0.1575	4661	X-RAY DIFFRACTION	99
7.4494-49.8622	0.169	254	0.1421	4633	X-RAY DIFFRACTION	96

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	0.4623	0.1167	0.1356	0.8052	-0.2239	1.3138	0.1066	-0.0863	0.0348	0.1934	-0.0236	0.0882	-0.1381	0.0174	-0.0642	0.2955	-0.019	0.0095	0.2204	-0.0291	0.3405	10.2018	16.1232	78.4479
2	0.6598	0.7992	0.6554	2.2244	1.3748	1.8596	0.1093	-0.2024	-0.0218	0.2171	-0.0476	-0.0241	0.2719	0.2794	-0.0525	0.3256	0.0558	-0.0728	0.4621	0.0019	0.348	25.084	6.4322	69.3581
3	2.8756	-0.9503	2.3748	0.7913	-0.852	2.1627	0.1641	-0.5758	-0.3394	-0.0654	0.1188	0.0651	0.3066	-0.1177	-0.2246	0.4095	0.139	-0.0377	0.6015	0.1052	0.4399	35.6453	-18.0504	85.5934
4	4.4786	0.1114	-1.3939	1.2485	-1.3057	1.7584	0.1021	-0.0181	0.1552	0.0472	-0.089	-0.2346	-0.2345	0.7225	0.0014	0.2981	-0.1183	-0.056	0.5352	-0.0601	0.3117	31.9824	22.5078	57.5634
5	0.4916	0.0137	0.372	0.3457	0.166	0.7832	0.1299	-0.1416	-0.0176	0.2168	0.0066	-0.0712	0.0514	0.0276	-0.1204	0.34	-0.0523	-0.0556	0.3226	-0.0139	0.2837	17.45	14.4225	83.0225
6	0.6293	-1.2716	-0.8941	3.7324	-0.0375	4.5451	0.2532	-0.3126	0.0783	0.6001	-0.5489	-0.732	-0.436	1.0254	0.2126	0.6411	-0.2458	-0.154	0.5287	0.1094	0.4724	25.4289	8.3014	102.3036
7	1.9953	1.6566	0.2326	2.3763	0.946	0.6313	0.3276	-0.2218	0.0262	0.7344	-0.1983	-0.0755	-0.1102	-0.0104	-0.0572	0.4427	-0.0287	-0.0239	0.397	-0.0164	0.2844	14.0405	19.1177	96.9678
8	1.4611	0.2853	-0.7457	1.3372	-1.3516	1.5288	-0.0331	-0.0143	0.026	-0.0224	0.028	-0.0838	0.1114	-0.0191	0.0034	0.2582	-0.0179	-0.0218	0.4644	-0.0348	0.2311	16.0112	15.9662	80.1382
9	0.9924	0.7967	-0.8351	2.1867	0.0006	1.4256	0.0839	-0.1984	-0.0449	-0.0623	0.0579	0.3115	-0.0041	0.0245	-0.1131	0.2841	0.0221	-0.0626	0.2714	-0.0139	0.2845	1.1242	10.7377	68.2214
10	0.3031	-0.5829	-0.9577	5.1278	0.924	3.235	-0.77	-0.0143	0.5894	0.3568	0.2738	0.5061	-0.2703	-0.5472	0.4166	0.3679	0.1242	-0.1332	0.3791	0.0298	0.6542	-13.0376	19.1827	53.0942
11	7.4551	-5.9541	-0.1879	4.8745	0.0095	9.4315	-0.3152	-0.2102	0.4995	0.7968	-0.1706	0.1589	-1.0885	-0.2996	0.2935	0.8816	0.3756	0.0243	0.5829	0.1879	1.278	-21.9903	32.6051	57.9336
12	7.1686	2.198	0.5155	7.5859	-3.8968	5.2127	0.1645	0.6168	-0.4196	-0.8281	-0.5341	0.3211	0.2058	-0.4354	0.3713	0.6464	0.26	-0.0633	0.4302	-0.0148	0.6885	-16.1194	26.6927	55.8944
13	1.5101	-0.0419	0.0616	1.1956	0.3794	1.5754	-0.0361	-0.0299	-0.2138	-0.0152	0.1006	-0.1185	0.1824	0.1509	-0.0786	0.2995	0.0408	0.0112	0.2842	0.0548	0.3431	26.936	-30.644	12.8345
14	0.9021	0.8967	-0.0019	2.2554	-1.0866	1.1618	-0.128	0.3024	0.1818	-0.1635	0.254	0.0372	-0.154	0.0687	-0.1066	0.4191	-0.0138	0.1167	0.4459	0.0001	0.3906	27.0291	-3.9161	-19.1408
15	0.7437	-0.0642	-0.241	1.3482	-1.0933	2.6804	-0.2231	-0.2675	-0.0801	-0.0359	-0.0532	-0.2801	0.4185	0.3774	0.3057	0.3434	0.0922	0.0113	0.4421	-0.0299	0.423	37.4745	-19.4473	22.439
16	3.4964	0.1315	-0.3361	3.9021	0.0921	4.1465	-0.2492	-0.0967	-0.6284	0.1692	0.1732	0.3335	1.0361	-0.53	0.0653	0.9065	-0.1154	0.1638	0.5817	0.2169	0.7005	13.6605	-46.4994	38.448
17	1.0183	-0.2333	0.0339	1.2698	0.2896	1.6737	-0.0721	-0.2135	0.125	-0.0464	0.0407	-0.11	-0.1753	0.0905	0.0419	0.3427	0.0264	-0.0439	0.3515	-0.0483	0.3107	22.6883	-3.9625	28.5931
18	2.8051	-0.9938	1.6674	1.8752	-1.0026	2.7369	-0.2463	0.1769	0.5241	-0.3321	0.0608	0.0936	-0.4494	-0.3457	0.1528	0.5446	0.0709	-0.1024	0.5582	-0.0265	0.4785	-6.331	4.9379	6.1461
19	2.2473	-0.5956	0.4814	4.6001	-2.944	4.7893	-0.2281	0.1102	0.4937	-0.012	0.1608	-0.0616	-0.5425	-0.4006	0.0592	0.4646	0.1007	-0.1395	0.5862	-0.0925	0.5543	-8.7584	5.3192	11.1321
20	4.7262	1.8182	5.2839	2.0724	2.6659	8.2171	-0.4304	-0.3437	0.4327	0.1208	0.1486	-0.4095	-0.7666	0.2813	0.3364	0.4621	-0.0492	-0.0584	0.3883	-0.0476	0.4254	30.7083	4.9309	31.4225
21	0.5365	0.0157	-0.0485	-0.0735	-0.0575	0.5483	-0.0243	0.0692	0.1611	-0.1631	0.0309	-0.1412	-0.1174	-0.0248	-0.0087	0.4734	0.0353	0.0192	0.2968	0.0382	0.3546	24.211	-8.3204	4.9294
22	3.4616	0.8743	0.8679	4.0554	4.4941	5.0058	0.0101	-0.0778	0.6063	-0.3691	-0.0312	0.2606	-0.0583	0.1958	0.0456	0.5964	0.0759	0.0898	0.5599	0.1194	0.4422	18.1944	1.0185	-14.119
23	0.7157	0.356	0.5768	0.7524	1.1659	2.1279	-0.1235	0.2139	0.2173	-0.152	-0.0423	-0.0092	-0.1537	-0.0529	0.1349	0.5906	0.0193	0.0439	0.3516	0.0697	0.3431	27.422	-10.2369	-0.6818
24	4.1658	-3.4223	3.884	5.1082	-4.019	3.9222	0.3755	-0.0944	-0.5546	0.2604	0.2359	0.4246	0.0256	0.0369	-0.5823	0.391	-0.0232	-0.0086	0.3925	0.0454	0.3713	20.8087	-25.8781	18.5321
25	4.0689	-3.2756	-0.061	9.0075	0.2434	5.0074	-0.1272	-0.0991	-0.5986	1.0814	0.0404	0.3224	0.5502	0.4763	-0.0103	0.6014	0.0982	-0.0203	0.4865	0.155	0.5994	29.8019	-40.6044	32.9218
26	3.3987	-0.3698	-5.36	4.7556	0.341	8.4661	-0.8272	0.3768	-1.4052	0.2252	-0.3245	-1.3133	0.6048	1.1335	0.9937	0.8112	0.4648	0.1664	1.1291	0.2076	1.2651	43.3528	-48.7127	27.3597
27	5.2106	0.0098	2.4619	5.6875	-1.7428	2.0862	-0.9007	-1.4716	-0.5902	1.163	0.6483	0.2053	0.316	-0.1306	0.2642	0.5649	0.2863	0.05	0.9547	0.1683	0.6486	37.5097	-43.1111	29.7992

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -2 through 865 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 866 through 975 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 976 through 1226 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid -20 through -6 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid -5 through 19 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid -19 through -15 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid -14 through -10 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid -9 through -5 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid -4 through 0 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 1 through 5 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 6 through 9 )
12	X-RAY DIFFRACTION	12	chain 'D' and (resid -9 through -1 )
13	X-RAY DIFFRACTION	13	chain 'E' and (resid -2 through 162 )
14	X-RAY DIFFRACTION	14	chain 'E' and (resid 163 through 483 )
15	X-RAY DIFFRACTION	15	chain 'E' and (resid 484 through 597 )
16	X-RAY DIFFRACTION	16	chain 'E' and (resid 598 through 677 )
17	X-RAY DIFFRACTION	17	chain 'E' and (resid 678 through 918 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 919 through 1120 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 1121 through 1226 )
20	X-RAY DIFFRACTION	20	chain 'F' and (resid -20 through -6 )
21	X-RAY DIFFRACTION	21	chain 'F' and (resid -5 through 19 )
22	X-RAY DIFFRACTION	22	chain 'G' and (resid -19 through -15 )
23	X-RAY DIFFRACTION	23	chain 'G' and (resid -14 through -5 )
24	X-RAY DIFFRACTION	24	chain 'G' and (resid -4 through 0 )
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 1 through 5 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 6 through 9 )
27	X-RAY DIFFRACTION	27	chain 'H' and (resid -9 through -1 )

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