PDB-6jni: Crystal structure of the transcriptional regulator CadR from P. p...

ID or keywords:

Entry

Database: PDB / ID: 6jni

Title

Crystal structure of the transcriptional regulator CadR from P. putida in complex with Zinc(II) and DNA

Components

(DNA (25-MER)) x 2
CadR

Keywords

TRANSCRIPTION/DNA / CadR / MerR family / cadmium regulator / TRANSCRIPTION / TRANSCRIPTION-DNA complex

Function / homology

Function and homology information

DNA-binding transcription factor activity / positive regulation of DNA-templated transcription / DNA binding / metal ion binding
Similarity search - Function

Biological species

Pseudomonas putida (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.9 Å

Authors

Liu, X.C. / Gan, J.H. / Chen, H.

Funding support

China, 1items

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2019
Title: Selective cadmium regulation mediated by a cooperative binding mechanism in CadR.
Authors: Liu, X. / Hu, Q. / Yang, J. / Huang, S. / Wei, T. / Chen, W. / He, Y. / Wang, D. / Liu, Z. / Wang, K. / Gan, J. / Chen, H.

History

Deposition	Mar 16, 2019	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Sep 25, 2019	Provider: repository / Type: Initial release
Revision 1.1	Oct 9, 2019	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.2	Oct 23, 2019	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3	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 / 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.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_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	6jni.cif.gz	332.7 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jn/6jni ftp://data.pdbj.org/pub/pdb/validation_reports/jn/6jni	HTTPS FTP

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Related structure data

Related structure data	6jgfC 6jgvSC 6jgwC 6jgxC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1rj2-2 3bvp-1 4wlw-1 4wlw-2 6y4s-d 6jyw-d 3bsq-d 6jgx-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) 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

Related structure data

6jgfC

6jgvSC

6jgwC

6jgxC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#67 - Jul 2005 TATA-Binding Protein similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (2) #168 - Dec 2013 DNA Helicase similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #181 - Jan 2015 Cascade and CRISPR 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) #16 - Apr 2001 Aminoacyl-tRNA Synthetases similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

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Deposited unit

A: CadR

B: CadR

C: CadR

D: CadR

E: CadR

F: CadR

G: CadR

H: CadR

I: DNA (25-MER)

J: DNA (25-MER)

K: DNA (25-MER)

L: DNA (25-MER)

M: DNA (25-MER)

N: DNA (25-MER)

O: DNA (25-MER)

P: DNA (25-MER)

hetero molecules

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

1

A: CadR

B: CadR

I: DNA (25-MER)

J: DNA (25-MER)

hetero molecules

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

2

C: CadR

D: CadR

K: DNA (25-MER)

L: DNA (25-MER)

hetero molecules

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

3

E: CadR

F: CadR

M: DNA (25-MER)

N: DNA (25-MER)

hetero molecules

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

4

G: CadR

H: CadR

O: DNA (25-MER)

P: DNA (25-MER)

hetero molecules

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

Unit cell

Length a, b, c (Å)	71.090, 71.329, 98.797
Angle α, β, γ (deg.)	81.03, 83.52, 73.85
Int Tables number	1
Space group name H-M	P1

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	VAL	VAL	A	A	1 - 131	1 - 131
2	1	MET	MET	VAL	VAL	B	B	1 - 131	1 - 131
1	2	MET	MET	VAL	VAL	A	A	1 - 133	1 - 133
2	2	MET	MET	VAL	VAL	C	C	1 - 133	1 - 133
1	3	MET	MET	HIS	HIS	A	A	1 - 145	1 - 145
2	3	MET	MET	HIS	HIS	D	D	1 - 145	1 - 145
1	4	MET	MET	HIS	HIS	A	A	1 - 145	1 - 145
2	4	MET	MET	HIS	HIS	E	E	1 - 145	1 - 145
1	5	MET	MET	VAL	VAL	A	A	1 - 133	1 - 133
2	5	MET	MET	VAL	VAL	F	F	1 - 133	1 - 133
1	6	MET	MET	PRO	PRO	A	A	1 - 134	1 - 134
2	6	MET	MET	PRO	PRO	G	G	1 - 134	1 - 134
1	7	MET	MET	HIS	HIS	A	A	1 - 145	1 - 145
2	7	MET	MET	HIS	HIS	H	H	1 - 145	1 - 145
1	8	MET	MET	VAL	VAL	B	B	1 - 131	1 - 131
2	8	MET	MET	VAL	VAL	C	C	1 - 131	1 - 131
1	9	MET	MET	VAL	VAL	B	B	1 - 131	1 - 131
2	9	MET	MET	VAL	VAL	D	D	1 - 131	1 - 131
1	10	MET	MET	SER	SER	B	B	1 - 132	1 - 132
2	10	MET	MET	SER	SER	E	E	1 - 132	1 - 132
1	11	MET	MET	VAL	VAL	B	B	1 - 131	1 - 131
2	11	MET	MET	VAL	VAL	F	F	1 - 131	1 - 131
1	12	MET	MET	VAL	VAL	B	B	1 - 131	1 - 131
2	12	MET	MET	VAL	VAL	G	G	1 - 131	1 - 131
1	13	MET	MET	SER	SER	B	B	1 - 132	1 - 132
2	13	MET	MET	SER	SER	H	H	1 - 132	1 - 132
1	14	MET	MET	VAL	VAL	C	C	1 - 133	1 - 133
2	14	MET	MET	VAL	VAL	D	D	1 - 133	1 - 133
1	15	MET	MET	PRO	PRO	C	C	1 - 134	1 - 134
2	15	MET	MET	SER	SER	E	E	1 - 139	1 - 139
1	16	MET	MET	PRO	PRO	C	C	1 - 134	1 - 134
2	16	MET	MET	PRO	PRO	F	F	1 - 134	1 - 134
1	17	MET	MET	VAL	VAL	C	C	1 - 133	1 - 133
2	17	MET	MET	VAL	VAL	G	G	1 - 133	1 - 133
1	18	MET	MET	PRO	PRO	C	C	1 - 134	1 - 134
2	18	MET	MET	HIS	HIS	H	H	1 - 140	1 - 140
1	19	MET	MET	HIS	HIS	D	D	1 - 145	1 - 145
2	19	MET	MET	HIS	HIS	E	E	1 - 145	1 - 145
1	20	MET	MET	VAL	VAL	D	D	1 - 133	1 - 133
2	20	MET	MET	VAL	VAL	F	F	1 - 133	1 - 133
1	21	MET	MET	PRO	PRO	D	D	1 - 134	1 - 134
2	21	MET	MET	PRO	PRO	G	G	1 - 134	1 - 134
1	22	MET	MET	HIS	HIS	D	D	1 - 145	1 - 145
2	22	MET	MET	HIS	HIS	H	H	1 - 145	1 - 145
1	23	MET	MET	SER	SER	E	E	1 - 139	1 - 139
2	23	MET	MET	PRO	PRO	F	F	1 - 134	1 - 134
1	24	MET	MET	HIS	HIS	E	E	1 - 140	1 - 140
2	24	MET	MET	GLU	GLU	G	G	1 - 135	1 - 135
1	25	MET	MET	HIS	HIS	E	E	1 - 145	1 - 145
2	25	MET	MET	HIS	HIS	H	H	1 - 145	1 - 145
1	26	MET	MET	VAL	VAL	F	F	1 - 133	1 - 133
2	26	MET	MET	VAL	VAL	G	G	1 - 133	1 - 133
1	27	MET	MET	PRO	PRO	F	F	1 - 134	1 - 134
2	27	MET	MET	HIS	HIS	H	H	1 - 140	1 - 140
1	28	MET	MET	GLU	GLU	G	G	1 - 135	1 - 135
2	28	MET	MET	VAL	VAL	H	H	1 - 141	1 - 141
1	29	DT	DT	DT	DT	I	I	1 - 25	1 - 25
2	29	DT	DT	DT	DT	K	K	1 - 25	1 - 25
1	30	DT	DT	DT	DT	I	I	1 - 25	1 - 25
2	30	DT	DT	DT	DT	M	M	1 - 25	1 - 25
1	31	DT	DT	DT	DT	I	I	1 - 25	1 - 25
2	31	DT	DT	DT	DT	O	O	1 - 25	1 - 25
1	32	DA	DA	DA	DA	J	J	1 - 25	1 - 25
2	32	DA	DA	DA	DA	L	L	1 - 25	1 - 25
1	33	DA	DA	DA	DA	J	J	1 - 25	1 - 25
2	33	DA	DA	DA	DA	N	N	1 - 25	1 - 25
1	34	DC	DC	DC	DC	J	J	2 - 24	2 - 24
2	34	DC	DC	DC	DC	P	P	2 - 24	2 - 24
1	35	DT	DT	DT	DT	K	K	1 - 25	1 - 25
2	35	DT	DT	DT	DT	M	M	1 - 25	1 - 25
1	36	DT	DT	DT	DT	K	K	1 - 25	1 - 25
2	36	DT	DT	DT	DT	O	O	1 - 25	1 - 25
1	37	DA	DA	DA	DA	L	L	1 - 25	1 - 25
2	37	DA	DA	DA	DA	N	N	1 - 25	1 - 25
1	38	DC	DC	DC	DC	L	L	2 - 24	2 - 24
2	38	DC	DC	DC	DC	P	P	2 - 24	2 - 24
1	39	DT	DT	DT	DT	M	M	1 - 25	1 - 25
2	39	DT	DT	DT	DT	O	O	1 - 25	1 - 25
1	40	DC	DC	DC	DC	N	N	2 - 24	2 - 24
2	40	DC	DC	DC	DC	P	P	2 - 24	2 - 24

NCS ensembles :

#1: Protein	CadR / Cd(II)/Pb(II)-responsive transcriptional regulator Mass: 16671.707 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas putida (bacteria) / Gene: cadR, BIW19_10095, BL240_26950 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q93TP7
#2: DNA chain	DNA (25-MER) Mass: 7729.982 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Pseudomonas putida (bacteria)
#3: DNA chain	DNA (25-MER) Mass: 7627.938 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Pseudomonas putida (bacteria)
#4: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Zn

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.58 Å³/Da / Density % sol: 52.33 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / Details: MPEG 2000, magnesium chloride, potassium bromide

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: May 11, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.9→40 Å / Num. obs: 38729 / % possible obs: 96.9 % / Redundancy: 2.2 % / R_sym value: 0.12 / Net I/σ(I): 7.3
Reflection shell	Resolution: 2.9→3 Å / Redundancy: 2.2 % / R_merge(I) obs: 0.51 / Mean I/σ(I) obs: 2.7 / Num. unique obs: 3879 / % possible all: 97.2

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0135	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6JGV

6jgv

Resolution: 2.9→30 Å / Cor.coef. F_o:F_c: 0.922 / Cor.coef. F_o:F_c free: 0.888 / SU B: 17.856 / SU ML: 0.338 / Cross valid method: THROUGHOUT / ESU R Free: 0.447 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25443	1939	5 %	RANDOM
R_work	0.21158	-	-	-
obs	0.21375	36785	95.28 %	-

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: 60.845 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.13 Å²	0.62 Å²	0.79 Å²
2-	-	-2.84 Å²	-0.26 Å²
3-	-	-	5.56 Å²

Refinement step

Cycle: 1 / Resolution: 2.9→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8553	4039	16	0	12608

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.016	13167
X-RAY DIFFRACTION	r_bond_other_d	0.009	0.02	10615
X-RAY DIFFRACTION	r_angle_refined_deg	1.491	1.674	18631
X-RAY DIFFRACTION	r_angle_other_deg	1.711	3	24458
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.162	5	1059
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.432	23.326	460
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.402	15	1587
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.239	15	116
X-RAY DIFFRACTION	r_chiral_restr	0.084	0.2	1944
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	12185
X-RAY DIFFRACTION	r_gen_planes_other	0.009	0.02	2986
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	4.93	5.562	4284
X-RAY DIFFRACTION	r_mcbond_other	4.929	5.562	4283
X-RAY DIFFRACTION	r_mcangle_it	7.455	8.34	5327
X-RAY DIFFRACTION	r_mcangle_other	7.455	8.34	5328
X-RAY DIFFRACTION	r_scbond_it	6.495	6.599	8883
X-RAY DIFFRACTION	r_scbond_other	6.495	6.598	8884
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	10	9.818	13305
X-RAY DIFFRACTION	r_long_range_B_refined	12.908	52.645	15821
X-RAY DIFFRACTION	r_long_range_B_other	12.907	52.644	15822
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	14612	0.08
1	2	B	14612	0.08
2	1	A	14792	0.08
2	2	C	14792	0.08
3	1	A	16652	0.07
3	2	D	16652	0.07
4	1	A	15852	0.07
4	2	E	15852	0.07
5	1	A	15006	0.05
5	2	F	15006	0.05
6	1	A	14916	0.08
6	2	G	14916	0.08
7	1	A	15992	0.05
7	2	H	15992	0.05
8	1	B	14792	0.06
8	2	C	14792	0.06
9	1	B	14648	0.08
9	2	D	14648	0.08
10	1	B	14386	0.08
10	2	E	14386	0.08
11	1	B	14722	0.07
11	2	F	14722	0.07
12	1	B	14706	0.08
12	2	G	14706	0.08
13	1	B	14594	0.08
13	2	H	14594	0.08
14	1	C	14856	0.08
14	2	D	14856	0.08
15	1	C	14334	0.09
15	2	E	14334	0.09
16	1	C	14992	0.07
16	2	F	14992	0.07
17	1	C	14880	0.08
17	2	G	14880	0.08
18	1	C	14580	0.08
18	2	H	14580	0.08
19	1	D	15828	0.08
19	2	E	15828	0.08
20	1	D	14954	0.07
20	2	F	14954	0.07
21	1	D	14976	0.08
21	2	G	14976	0.08
22	1	D	16130	0.05
22	2	H	16130	0.05
23	1	E	14578	0.07
23	2	F	14578	0.07
24	1	E	14470	0.08
24	2	G	14470	0.08
25	1	E	15888	0.06
25	2	H	15888	0.06
26	1	F	14950	0.07
26	2	G	14950	0.07
27	1	F	14720	0.06
27	2	H	14720	0.06
28	1	G	14710	0.07
28	2	H	14710	0.07
29	1	I	3894	0.05
29	2	K	3894	0.05
30	1	I	4062	0.01
30	2	M	4062	0.01
31	1	I	3940	0.08
31	2	O	3940	0.08
32	1	J	3954	0.06
32	2	L	3954	0.06
33	1	J	3904	0.1
33	2	N	3904	0.1
34	1	J	3676	0.06
34	2	P	3676	0.06
35	1	K	3890	0.05
35	2	M	3890	0.05
36	1	K	3794	0.1
36	2	O	3794	0.1
37	1	L	3928	0.09
37	2	N	3928	0.09
38	1	L	3696	0.06
38	2	P	3696	0.06
39	1	M	3936	0.08
39	2	O	3936	0.08
40	1	N	3662	0.07
40	2	P	3662	0.07

LS refinement shell

Resolution: 2.902→2.977 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.381	109	-
R_work	0.376	2200	-
obs	-	-	76 %

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