PDB-5xvn: E. far Cas1-Cas2/prespacer binary complex

ID or keywords:

Entry

Database: PDB / ID: 5xvn

Title

E. far Cas1-Cas2/prespacer binary complex

Components

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

Keywords

IMMUNE SYSTEM / CRISPR / Cas

Function / homology

Function and homology information

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

Biological species

Enterococcus faecalis TX0027 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 3.25 Å

Authors

Xiao, Y. / Ng, S. / Nam, K.H. / Ke, A.

Funding support

United States, 4items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	P41-GM103403	United States
National Institutes of Health/National Center for Research Resources (NIH/NCRR)	S10 RR029205	United States
National Science Foundation (NSF, United States)	DMR-1332208	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM-103485	United States

Citation

Journal: Nature / Year: 2017
Title: How type II CRISPR-Cas establish immunity through Cas1-Cas2-mediated spacer integration.
Authors: Xiao, Y. / Ng, S. / Hyun Nam, K. / Ke, A.

History

Deposition	Jun 28, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 4, 2017	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2017	Group: Author supporting evidence / Database references / Category: citation / citation_author / pdbx_audit_support Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.name / _pdbx_audit_support.funding_organization
Revision 1.2	Nov 27, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Oct 12, 2022	Group: Database references / Derived calculations / Category: database_2 / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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
Revision 1.4	May 22, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._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	5xvn.cif.gz	597.4 KB	Display	PDBx/mmCIF format
PDB format	pdb5xvn.ent.gz	486.2 KB	Display	PDB format
PDBx/mmJSON format	5xvn.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5xvn_validation.pdf.gz	533.6 KB	Display	wwPDB validaton report
Full document	5xvn_full_validation.pdf.gz	597.7 KB	Display
Data in XML	5xvn_validation.xml.gz	97.8 KB	Display
Data in CIF	5xvn_validation.cif.gz	131.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xv/5xvn ftp://data.pdbj.org/pub/pdb/validation_reports/xv/5xvn	HTTPS FTP

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Related structure data

Related structure data	5xvoC 5xvpC C: citing same article (ref.)
Similar structure data	4bc7-d 5xvo-2 5ae3-d 5ae2-d 4bc9-d 3b2e-d 4bby-d 2fzv-2 5adz-d 4bca-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 - 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 (7) #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

Related items in Molecule of the Month

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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)

I: CRISPR-associated endonuclease Cas1

J: CRISPR-associated endonuclease Cas1

K: CRISPR-associated endonuclease Cas1

L: CRISPR-associated endonuclease Cas1

M: CRISPR-associated endoribonuclease Cas2

N: CRISPR-associated endoribonuclease Cas2

O: DNA (28-MER)

P: DNA (28-MER)

hetero molecules

354 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

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

defined by author&software
Evidence: gel filtration
177 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

I: CRISPR-associated endonuclease Cas1

J: CRISPR-associated endonuclease Cas1

K: CRISPR-associated endonuclease Cas1

L: CRISPR-associated endonuclease Cas1

M: CRISPR-associated endoribonuclease Cas2

N: CRISPR-associated endoribonuclease Cas2

O: DNA (28-MER)

P: DNA (28-MER)

hetero molecules

defined by author&software
Evidence: gel filtration
177 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	160.711, 160.711, 187.965
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	76
Space group name H-M	P4₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	MET	MET	ILE	ILE	A	A	1 - 288	1 - 288
2	1	MET	MET	ILE	ILE	B	B	1 - 288	1 - 288
1	2	MET	MET	ILE	ILE	A	A	1 - 288	1 - 288
2	2	MET	MET	ILE	ILE	C	C	1 - 288	1 - 288
1	3	GLY	GLY	ILE	ILE	A	A	2 - 288	2 - 288
2	3	GLY	GLY	ILE	ILE	D	D	2 - 288	2 - 288
1	4	MET	MET	ILE	ILE	A	A	1 - 288	1 - 288
2	4	MET	MET	ILE	ILE	I	I	1 - 288	1 - 288
1	5	MET	MET	ILE	ILE	A	A	1 - 288	1 - 288
2	5	MET	MET	ILE	ILE	J	J	1 - 288	1 - 288
1	6	MET	MET	ILE	ILE	A	A	1 - 288	1 - 288
2	6	MET	MET	ILE	ILE	K	K	1 - 288	1 - 288
1	7	MET	MET	ILE	ILE	A	A	1 - 288	1 - 288
2	7	MET	MET	ILE	ILE	L	L	1 - 288	1 - 288
1	8	MET	MET	ILE	ILE	B	B	1 - 288	1 - 288
2	8	MET	MET	ILE	ILE	C	C	1 - 288	1 - 288
1	9	GLY	GLY	ILE	ILE	B	B	2 - 288	2 - 288
2	9	GLY	GLY	ILE	ILE	D	D	2 - 288	2 - 288
1	10	MET	MET	ILE	ILE	B	B	1 - 288	1 - 288
2	10	MET	MET	ILE	ILE	I	I	1 - 288	1 - 288
1	11	MET	MET	ILE	ILE	B	B	1 - 288	1 - 288
2	11	MET	MET	ILE	ILE	J	J	1 - 288	1 - 288
1	12	MET	MET	ILE	ILE	B	B	1 - 288	1 - 288
2	12	MET	MET	ILE	ILE	K	K	1 - 288	1 - 288
1	13	MET	MET	ILE	ILE	B	B	1 - 288	1 - 288
2	13	MET	MET	ILE	ILE	L	L	1 - 288	1 - 288
1	14	GLY	GLY	ILE	ILE	C	C	2 - 288	2 - 288
2	14	GLY	GLY	ILE	ILE	D	D	2 - 288	2 - 288
1	15	MET	MET	ILE	ILE	C	C	1 - 288	1 - 288
2	15	MET	MET	ILE	ILE	I	I	1 - 288	1 - 288
1	16	MET	MET	ILE	ILE	C	C	1 - 288	1 - 288
2	16	MET	MET	ILE	ILE	J	J	1 - 288	1 - 288
1	17	MET	MET	ILE	ILE	C	C	1 - 288	1 - 288
2	17	MET	MET	ILE	ILE	K	K	1 - 288	1 - 288
1	18	MET	MET	ILE	ILE	C	C	1 - 288	1 - 288
2	18	MET	MET	ILE	ILE	L	L	1 - 288	1 - 288
1	19	GLY	GLY	ILE	ILE	D	D	2 - 288	2 - 288
2	19	GLY	GLY	ILE	ILE	I	I	2 - 288	2 - 288
1	20	GLY	GLY	ILE	ILE	D	D	2 - 288	2 - 288
2	20	GLY	GLY	ILE	ILE	J	J	2 - 288	2 - 288
1	21	GLY	GLY	ILE	ILE	D	D	2 - 288	2 - 288
2	21	GLY	GLY	ILE	ILE	K	K	2 - 288	2 - 288
1	22	GLY	GLY	ILE	ILE	D	D	2 - 288	2 - 288
2	22	GLY	GLY	ILE	ILE	L	L	2 - 288	2 - 288
1	23	TYR	TYR	GLY	GLY	E	E	5 - 107	5 - 107
2	23	TYR	TYR	GLY	GLY	F	F	5 - 107	5 - 107
1	24	TYR	TYR	GLY	GLY	E	E	5 - 107	5 - 107
2	24	TYR	TYR	GLY	GLY	M	M	5 - 107	5 - 107
1	25	TYR	TYR	GLU	GLU	E	E	5 - 108	5 - 108
2	25	TYR	TYR	GLU	GLU	N	N	5 - 108	5 - 108
1	26	MET	MET	GLU	GLU	F	F	1 - 108	1 - 108
2	26	MET	MET	GLU	GLU	M	M	1 - 108	1 - 108
1	27	TYR	TYR	GLY	GLY	F	F	5 - 107	5 - 107
2	27	TYR	TYR	GLY	GLY	N	N	5 - 107	5 - 107
1	28	DT	DT	DG	DG	G	G	2 - 24	2 - 24
2	28	DT	DT	DG	DG	H	H	2 - 24	2 - 24
1	29	DT	DT	DT	DT	G	G	2 - 25	2 - 25
2	29	DT	DT	DT	DT	O	O	2 - 25	2 - 25
1	30	DT	DT	DG	DG	G	G	2 - 24	2 - 24
2	30	DT	DT	DG	DG	P	P	2 - 24	2 - 24
1	31	DT	DT	DG	DG	H	H	2 - 24	2 - 24
2	31	DT	DT	DG	DG	O	O	2 - 24	2 - 24
1	32	DT	DT	DT	DT	H	H	2 - 25	2 - 25
2	32	DT	DT	DT	DT	P	P	2 - 25	2 - 25
1	33	MET	MET	ILE	ILE	I	I	1 - 288	1 - 288
2	33	MET	MET	ILE	ILE	J	J	1 - 288	1 - 288
1	34	MET	MET	ILE	ILE	I	I	1 - 288	1 - 288
2	34	MET	MET	ILE	ILE	K	K	1 - 288	1 - 288
1	35	MET	MET	ILE	ILE	I	I	1 - 288	1 - 288
2	35	MET	MET	ILE	ILE	L	L	1 - 288	1 - 288
1	36	MET	MET	ILE	ILE	J	J	1 - 288	1 - 288
2	36	MET	MET	ILE	ILE	K	K	1 - 288	1 - 288
1	37	MET	MET	ILE	ILE	J	J	1 - 288	1 - 288
2	37	MET	MET	ILE	ILE	L	L	1 - 288	1 - 288
1	38	MET	MET	ILE	ILE	K	K	1 - 288	1 - 288
2	38	MET	MET	ILE	ILE	L	L	1 - 288	1 - 288
1	39	TYR	TYR	GLY	GLY	M	M	5 - 107	5 - 107
2	39	TYR	TYR	GLY	GLY	N	N	5 - 107	5 - 107
1	40	DT	DT	DG	DG	O	O	2 - 24	2 - 24
2	40	DT	DT	DG	DG	P	P	2 - 24	2 - 24

NCS ensembles :

#1: Protein	CRISPR-associated endonuclease Cas1 Mass: 33492.625 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus faecalis TX0027 (bacteria) Gene: cas1, HMPREF9501_02814 / Production host: Escherichia coli (E. coli) References: UniProt: E6GPD7, Hydrolases; Acting on ester bonds
#2: Protein	CRISPR-associated endoribonuclease Cas2 Mass: 12977.047 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus faecalis TX0027 (bacteria) Gene: cas2, HMPREF9501_02813 / Production host: Escherichia coli (E. coli) References: UniProt: E6GPD6, Hydrolases; Acting on ester bonds
#3: DNA chain	DNA (28-MER) Mass: 8548.489 Da / Num. of mol.: 4 / Source method: obtained synthetically / Details: DNA / Source: (synth.) Enterococcus faecalis TX0027 (bacteria)
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2 / 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: 3.47 Å³/Da / Density % sol: 64.52 %
Crystal grow	Temperature: 291.5 K / Method: vapor diffusion, hanging drop / Details: 100 mM Tris-HCl, pH 8.5, and 8% (w/v) PEG 8000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.97918 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Mar 12, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97918 Å / Relative weight: 1
Reflection	Resolution: 3.25→49.41 Å / Num. obs: 71385 / % possible obs: 100 % / Redundancy: 7.1 % / Net I/σ(I): 13.9

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Processing

Software

Name	Version	Classification
REFMAC	5.7.0032	refinement
Aimless		data scaling
PDB_EXTRACT	3.22	data extraction
XDS		data reduction
MOLREP		phasing

Refinement

Resolution: 3.25→49.41 Å / Cor.coef. F_o:F_c: 0.935 / Cor.coef. F_o:F_c free: 0.908 / SU B: 24.386 / SU ML: 0.387 / Cross valid method: THROUGHOUT / ESU R Free: 0.479 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24907	3714	5 %	RANDOM
R_work	0.20593	-	-	-
obs	0.20805	71255	99.94 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 85.085 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.06 Å²	0 Å²	-0 Å²
2-	-	-0.06 Å²	0 Å²
3-	-	-	0.12 Å²

Refinement step

Cycle: 1 / Resolution: 3.25→49.41 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22060	2023	4	2	24089

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.019	24779
X-RAY DIFFRACTION	r_bond_other_d	0.007	0.02	23235
X-RAY DIFFRACTION	r_angle_refined_deg	1.508	1.878	33821
X-RAY DIFFRACTION	r_angle_other_deg	1.497	3	53279
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.276	5	2670
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.177	23.86	1127
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.898	15	4237
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.821	15	166
X-RAY DIFFRACTION	r_chiral_restr	0.084	0.2	3676
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	26407
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	6009
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	5.687	8.299	10731
X-RAY DIFFRACTION	r_mcbond_other	5.687	8.299	10730
X-RAY DIFFRACTION	r_mcangle_it	8.816	12.451	13384
X-RAY DIFFRACTION	r_mcangle_other	8.816	12.451	13385
X-RAY DIFFRACTION	r_scbond_it	5.836	8.689	14048
X-RAY DIFFRACTION	r_scbond_other	5.836	8.688	14047
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	9.137	12.873	20438
X-RAY DIFFRACTION	r_long_range_B_refined	13.239	68.108	29033
X-RAY DIFFRACTION	r_long_range_B_other	13.24	68.106	29032
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	17081	0.14
1	2	B	17081	0.14
2	1	A	17932	0.11
2	2	C	17932	0.11
3	1	A	14781	0.14
3	2	D	14781	0.14
4	1	A	18285	0.1
4	2	I	18285	0.1
5	1	A	17019	0.13
5	2	J	17019	0.13
6	1	A	17892	0.11
6	2	K	17892	0.11
7	1	A	17352	0.13
7	2	L	17352	0.13
8	1	B	17019	0.13
8	2	C	17019	0.13
9	1	B	15187	0.14
9	2	D	15187	0.14
10	1	B	17015	0.13
10	2	I	17015	0.13
11	1	B	18308	0.11
11	2	J	18308	0.11
12	1	B	16982	0.14
12	2	K	16982	0.14
13	1	B	17740	0.12
13	2	L	17740	0.12
14	1	C	14924	0.14
14	2	D	14924	0.14
15	1	C	18035	0.1
15	2	I	18035	0.1
16	1	C	17207	0.13
16	2	J	17207	0.13
17	1	C	18466	0.09
17	2	K	18466	0.09
18	1	C	17342	0.12
18	2	L	17342	0.12
19	1	D	14823	0.14
19	2	I	14823	0.14
20	1	D	15535	0.14
20	2	J	15535	0.14
21	1	D	14868	0.14
21	2	K	14868	0.14
22	1	D	15738	0.12
22	2	L	15738	0.12
23	1	E	5631	0.16
23	2	F	5631	0.16
24	1	E	5839	0.12
24	2	M	5839	0.12
25	1	E	5658	0.16
25	2	N	5658	0.16
26	1	F	5821	0.16
26	2	M	5821	0.16
27	1	F	5906	0.13
27	2	N	5906	0.13
28	1	G	1884	0.04
28	2	H	1884	0.04
29	1	G	1949	0.05
29	2	O	1949	0.05
30	1	G	1890	0.02
30	2	P	1890	0.02
31	1	H	1888	0.02
31	2	O	1888	0.02
32	1	H	1957	0.06
32	2	P	1957	0.06
33	1	I	17113	0.13
33	2	J	17113	0.13
34	1	I	18171	0.1
34	2	K	18171	0.1
35	1	I	17378	0.12
35	2	L	17378	0.12
36	1	J	17120	0.13
36	2	K	17120	0.13
37	1	J	17867	0.12
37	2	L	17867	0.12
38	1	K	17275	0.13
38	2	L	17275	0.13
39	1	M	5494	0.17
39	2	N	5494	0.17
40	1	O	1888	0.03
40	2	P	1888	0.03

LS refinement shell

Resolution: 3.25→3.334 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.4	231	-
R_work	0.359	5258	-
obs	-	-	99.95 %

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