PDB-4dam: Crystal structure of small single-stranded DNA-binding protein fr...

ID or keywords:

Entry

Database: PDB / ID: 4dam

Title

Crystal structure of small single-stranded DNA-binding protein from Streptomyces coelicolor

Components

Single-stranded DNA-binding protein 1

Keywords

DNA BINDING PROTEIN / OB-fold / DNA-binding / single-stranded DNA

Function / homology

Function and homology information

nucleoid / enzyme activator activity / single-stranded DNA binding / DNA replication
Similarity search - Function

Biological species

Streptomyces coelicolor (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.7 Å

Authors

Filic, Z. / Herron, P. / Ivic, N. / Luic, M. / Manjasetty, B.A. / Paradzik, T. / Vujaklija, D.

Citation

Journal: Nucleic Acids Res. / Year: 2013
Title: Structure-function relationships of two paralogous single-stranded DNA-binding proteins from Streptomyces coelicolor: implication of SsbB in chromosome segregation during sporulation.
Authors: Paradzik, T. / Ivic, N. / Filic, Z. / Manjasetty, B.A. / Herron, P. / Luic, M. / Vujaklija, D.

History

Deposition	Jan 13, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 16, 2013	Provider: repository / Type: Initial release
Revision 1.1	Apr 10, 2013	Group: Database references
Revision 1.2	Sep 13, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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 / _struct_ref_seq_dif.details
Revision 1.3	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4dam.cif.gz	550.4 KB	Display	PDBx/mmCIF format
PDB format	pdb4dam.ent.gz	454.9 KB	Display	PDB format
PDBx/mmJSON format	4dam.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/da/4dam ftp://data.pdbj.org/pub/pdb/validation_reports/da/4dam	HTTPS FTP

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Related structure data

Related structure data	3eivS S: Starting model for refinement
Similar structure data	5oxn-d 3zdw-d 2p2o-2 3e99-1 5oxm-d 5d59-d 30507 1n13-1 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

3eivS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Single-stranded DNA-binding protein 1

B: Single-stranded DNA-binding protein 1

C: Single-stranded DNA-binding protein 1

D: Single-stranded DNA-binding protein 1

E: Single-stranded DNA-binding protein 1

F: Single-stranded DNA-binding protein 1

G: Single-stranded DNA-binding protein 1

H: Single-stranded DNA-binding protein 1

I: Single-stranded DNA-binding protein 1

J: Single-stranded DNA-binding protein 1

K: Single-stranded DNA-binding protein 1

L: Single-stranded DNA-binding protein 1

169 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Single-stranded DNA-binding protein 1

B: Single-stranded DNA-binding protein 1

C: Single-stranded DNA-binding protein 1

D: Single-stranded DNA-binding protein 1

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

2

E: Single-stranded DNA-binding protein 1

F: Single-stranded DNA-binding protein 1

G: Single-stranded DNA-binding protein 1

H: Single-stranded DNA-binding protein 1

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

3

I: Single-stranded DNA-binding protein 1

J: Single-stranded DNA-binding protein 1

K: Single-stranded DNA-binding protein 1

L: Single-stranded DNA-binding protein 1

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

Unit cell

Length a, b, c (Å)	150.004, 150.004, 54.700
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	145
Space group name H-M	P3₂

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	ARG	ARG	A	A	1 - 109	13 - 121
2	1	MET	MET	ARG	ARG	B	B	1 - 109	13 - 121
1	2	SER	SER	THR	THR	A	A	0 - 111	12 - 123
2	2	SER	SER	THR	THR	C	C	0 - 111	12 - 123
1	3	MET	MET	ALA	ALA	A	A	1 - 108	13 - 120
2	3	MET	MET	ALA	ALA	D	D	1 - 108	13 - 120
1	4	SER	SER	GLY	GLY	A	A	0 - 110	12 - 122
2	4	SER	SER	GLY	GLY	E	E	0 - 110	12 - 122
1	5	MET	MET	ARG	ARG	A	A	1 - 109	13 - 121
2	5	MET	MET	ARG	ARG	F	F	1 - 109	13 - 121
1	6	SER	SER	GLY	GLY	A	A	0 - 110	12 - 122
2	6	SER	SER	GLY	GLY	G	G	0 - 110	12 - 122
1	7	MET	MET	ARG	ARG	A	A	1 - 109	13 - 121
2	7	MET	MET	ARG	ARG	H	H	1 - 109	13 - 121
1	8	MET	MET	ARG	ARG	A	A	1 - 109	13 - 121
2	8	MET	MET	ARG	ARG	I	I	1 - 109	13 - 121
1	9	MET	MET	ALA	ALA	A	A	1 - 112	13 - 124
2	9	MET	MET	ALA	ALA	J	J	1 - 112	13 - 124
1	10	SER	SER	ARG	ARG	A	A	0 - 109	12 - 121
2	10	SER	SER	ARG	ARG	K	K	0 - 109	12 - 121
1	11	MET	MET	GLY	GLY	A	A	1 - 110	13 - 122
2	11	MET	MET	GLY	GLY	L	L	1 - 110	13 - 122
1	12	MET	MET	GLY	GLY	B	B	1 - 110	13 - 122
2	12	MET	MET	GLY	GLY	C	C	1 - 110	13 - 122
1	13	MET	MET	ARG	ARG	B	B	1 - 109	13 - 121
2	13	MET	MET	ARG	ARG	D	D	1 - 109	13 - 121
1	14	MET	MET	GLY	GLY	B	B	1 - 110	13 - 122
2	14	MET	MET	GLY	GLY	E	E	1 - 110	13 - 122
1	15	MET	MET	GLY	GLY	B	B	1 - 110	13 - 122
2	15	MET	MET	GLY	GLY	F	F	1 - 110	13 - 122
1	16	MET	MET	GLY	GLY	B	B	1 - 110	13 - 122
2	16	MET	MET	GLY	GLY	G	G	1 - 110	13 - 122
1	17	MET	MET	GLY	GLY	B	B	1 - 110	13 - 122
2	17	MET	MET	GLY	GLY	H	H	1 - 110	13 - 122
1	18	MET	MET	GLY	GLY	B	B	1 - 110	13 - 122
2	18	MET	MET	GLY	GLY	I	I	1 - 110	13 - 122
1	19	MET	MET	GLY	GLY	B	B	1 - 110	13 - 122
2	19	MET	MET	GLY	GLY	J	J	1 - 110	13 - 122
1	20	MET	MET	GLY	GLY	B	B	1 - 110	13 - 122
2	20	MET	MET	GLY	GLY	K	K	1 - 110	13 - 122
1	21	MET	MET	GLY	GLY	B	B	1 - 110	13 - 122
2	21	MET	MET	GLY	GLY	L	L	1 - 110	13 - 122
1	22	MET	MET	ARG	ARG	C	C	1 - 109	13 - 121
2	22	MET	MET	ARG	ARG	D	D	1 - 109	13 - 121
1	23	SER	SER	THR	THR	C	C	0 - 111	12 - 123
2	23	SER	SER	THR	THR	E	E	0 - 111	12 - 123
1	24	MET	MET	GLY	GLY	C	C	1 - 110	13 - 122
2	24	MET	MET	GLY	GLY	F	F	1 - 110	13 - 122
1	25	SER	SER	GLY	GLY	C	C	0 - 110	12 - 122
2	25	SER	SER	GLY	GLY	G	G	0 - 110	12 - 122
1	26	MET	MET	GLY	GLY	C	C	1 - 110	13 - 122
2	26	MET	MET	GLY	GLY	H	H	1 - 110	13 - 122
1	27	MET	MET	GLY	GLY	C	C	1 - 110	13 - 122
2	27	MET	MET	GLY	GLY	I	I	1 - 110	13 - 122
1	28	MET	MET	THR	THR	C	C	1 - 111	13 - 123
2	28	MET	MET	THR	THR	J	J	1 - 111	13 - 123
1	29	SER	SER	GLY	GLY	C	C	0 - 110	12 - 122
2	29	SER	SER	GLY	GLY	K	K	0 - 110	12 - 122
1	30	MET	MET	GLY	GLY	C	C	1 - 110	13 - 122
2	30	MET	MET	GLY	GLY	L	L	1 - 110	13 - 122
1	31	MET	MET	ALA	ALA	D	D	1 - 108	13 - 120
2	31	MET	MET	ALA	ALA	E	E	1 - 108	13 - 120
1	32	MET	MET	ALA	ALA	D	D	1 - 108	13 - 120
2	32	MET	MET	ALA	ALA	F	F	1 - 108	13 - 120
1	33	MET	MET	ARG	ARG	D	D	1 - 109	13 - 121
2	33	MET	MET	ARG	ARG	G	G	1 - 109	13 - 121
1	34	MET	MET	ARG	ARG	D	D	1 - 109	13 - 121
2	34	MET	MET	ARG	ARG	H	H	1 - 109	13 - 121
1	35	MET	MET	ALA	ALA	D	D	1 - 108	13 - 120
2	35	MET	MET	ALA	ALA	I	I	1 - 108	13 - 120
1	36	MET	MET	ARG	ARG	D	D	1 - 109	13 - 121
2	36	MET	MET	ARG	ARG	J	J	1 - 109	13 - 121
1	37	MET	MET	ALA	ALA	D	D	1 - 108	13 - 120
2	37	MET	MET	ALA	ALA	K	K	1 - 108	13 - 120
1	38	MET	MET	ARG	ARG	D	D	1 - 109	13 - 121
2	38	MET	MET	ARG	ARG	L	L	1 - 109	13 - 121
1	39	MET	MET	ARG	ARG	E	E	1 - 109	13 - 121
2	39	MET	MET	ARG	ARG	F	F	1 - 109	13 - 121
1	40	SER	SER	GLY	GLY	E	E	0 - 110	12 - 122
2	40	SER	SER	GLY	GLY	G	G	0 - 110	12 - 122
1	41	MET	MET	GLY	GLY	E	E	1 - 110	13 - 122
2	41	MET	MET	GLY	GLY	H	H	1 - 110	13 - 122
1	42	MET	MET	ARG	ARG	E	E	1 - 109	13 - 121
2	42	MET	MET	ARG	ARG	I	I	1 - 109	13 - 121
1	43	MET	MET	THR	THR	E	E	1 - 111	13 - 123
2	43	MET	MET	THR	THR	J	J	1 - 111	13 - 123
1	44	SER	SER	ARG	ARG	E	E	0 - 109	12 - 121
2	44	SER	SER	ARG	ARG	K	K	0 - 109	12 - 121
1	45	MET	MET	GLY	GLY	E	E	1 - 110	13 - 122
2	45	MET	MET	GLY	GLY	L	L	1 - 110	13 - 122
1	46	MET	MET	GLY	GLY	F	F	1 - 110	13 - 122
2	46	MET	MET	GLY	GLY	G	G	1 - 110	13 - 122
1	47	MET	MET	GLY	GLY	F	F	1 - 110	13 - 122
2	47	MET	MET	GLY	GLY	H	H	1 - 110	13 - 122
1	48	MET	MET	GLY	GLY	F	F	1 - 110	13 - 122
2	48	MET	MET	GLY	GLY	I	I	1 - 110	13 - 122
1	49	MET	MET	GLY	GLY	F	F	1 - 110	13 - 122
2	49	MET	MET	GLY	GLY	J	J	1 - 110	13 - 122
1	50	MET	MET	ARG	ARG	F	F	1 - 109	13 - 121
2	50	MET	MET	ARG	ARG	K	K	1 - 109	13 - 121
1	51	MET	MET	GLY	GLY	F	F	1 - 110	13 - 122
2	51	MET	MET	GLY	GLY	L	L	1 - 110	13 - 122
1	52	MET	MET	GLY	GLY	G	G	1 - 110	13 - 122
2	52	MET	MET	GLY	GLY	H	H	1 - 110	13 - 122
1	53	MET	MET	GLY	GLY	G	G	1 - 110	13 - 122
2	53	MET	MET	GLY	GLY	I	I	1 - 110	13 - 122
1	54	MET	MET	GLY	GLY	G	G	1 - 110	13 - 122
2	54	MET	MET	GLY	GLY	J	J	1 - 110	13 - 122
1	55	SER	SER	GLY	GLY	G	G	0 - 110	12 - 122
2	55	SER	SER	GLY	GLY	K	K	0 - 110	12 - 122
1	56	MET	MET	GLY	GLY	G	G	1 - 110	13 - 122
2	56	MET	MET	GLY	GLY	L	L	1 - 110	13 - 122
1	57	MET	MET	GLY	GLY	H	H	1 - 110	13 - 122
2	57	MET	MET	GLY	GLY	I	I	1 - 110	13 - 122
1	58	MET	MET	GLY	GLY	H	H	1 - 110	13 - 122
2	58	MET	MET	GLY	GLY	J	J	1 - 110	13 - 122
1	59	MET	MET	GLY	GLY	H	H	1 - 110	13 - 122
2	59	MET	MET	GLY	GLY	K	K	1 - 110	13 - 122
1	60	MET	MET	GLY	GLY	H	H	1 - 110	13 - 122
2	60	MET	MET	GLY	GLY	L	L	1 - 110	13 - 122
1	61	MET	MET	GLY	GLY	I	I	1 - 110	13 - 122
2	61	MET	MET	GLY	GLY	J	J	1 - 110	13 - 122
1	62	MET	MET	ARG	ARG	I	I	1 - 109	13 - 121
2	62	MET	MET	ARG	ARG	K	K	1 - 109	13 - 121
1	63	MET	MET	GLY	GLY	I	I	1 - 110	13 - 122
2	63	MET	MET	GLY	GLY	L	L	1 - 110	13 - 122
1	64	MET	MET	GLY	GLY	J	J	1 - 110	13 - 122
2	64	MET	MET	GLY	GLY	K	K	1 - 110	13 - 122
1	65	MET	MET	GLY	GLY	J	J	1 - 110	13 - 122
2	65	MET	MET	GLY	GLY	L	L	1 - 110	13 - 122
1	66	MET	MET	GLY	GLY	K	K	1 - 110	13 - 122
2	66	MET	MET	GLY	GLY	L	L	1 - 110	13 - 122

NCS ensembles :

#1: Protein	Single-stranded DNA-binding protein 1 / SSB 1 / Helix-destabilizing protein 1 Mass: 14124.833 Da / Num. of mol.: 12 / Fragment: UNP residues 1-116 / Mutation: T4I Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces coelicolor (bacteria) / Strain: M145 / Gene: SCC61A.04c, SCO2683, ssb1 / Plasmid: pQE-30 / Production host: Escherichia coli (E. coli) / Strain (production host): NM522 / References: UniProt: Q9KYI9
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 808 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.1 Å³/Da / Density % sol: 41.32 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 5 Details: 0.2 M diammonium hydrogen citrate, 20% PEG3350, 10% glycerol, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: BM14 / Wavelength: 0.95371 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Apr 16, 2010 / Details: mirrors
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.95371 Å / Relative weight: 1
Reflection	Resolution: 1.7→50 Å / Num. obs: 150872 / % possible obs: 100 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 11.7 % / B_iso Wilson estimate: 22.4 Å² / R_merge(I) obs: 0.056 / R_sym value: 0.056 / Net I/σ(I): 42.8
Reflection shell	Resolution: 1.7→1.73 Å / Redundancy: 7.5 % / R_merge(I) obs: 0.561 / Mean I/σ(I) obs: 3.5 / Num. unique all: 7441 / R_sym value: 0.561 / % possible all: 99.8

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Processing

Software

Name	Version	Classification
MxCuBE		data collection
EPMR		phasing
REFMAC	5.6.0116	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3EIV

3eiv

Resolution: 1.7→50 Å / Cor.coef. F_o:F_c: 0.97 / Cor.coef. F_o:F_c free: 0.956 / SU B: 3.441 / SU ML: 0.053 / Isotropic thermal model: ANISOTROPIC / Cross valid method: THROUGHOUT / σ(F): 1 / σ(I): 1 / ESU R: 0.134 / ESU R Free: 0.093 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.19199	7555	5 %	RANDOM
R_work	0.1532	-	-	-
obs	0.15515	143296	99.87 %	-
all	-	150872	-	-

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: 25.498 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.18 Å²	-0.09 Å²	0 Å²
2-	-	-0.18 Å²	0 Å²
3-	-	-	0.27 Å²

Refinement step

Cycle: LAST / Resolution: 1.7→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9730	0	0	808	10538

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.019	10537
X-RAY DIFFRACTION	r_bond_other_d	0.011	0.02	6833
X-RAY DIFFRACTION	r_angle_refined_deg	1.523	1.909	14464
X-RAY DIFFRACTION	r_angle_other_deg	1.947	3.001	16524
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.522	5	1400
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.095	22.654	486
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.678	15	1594
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.746	15	120
X-RAY DIFFRACTION	r_chiral_restr	0.091	0.2	1696
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	12278
X-RAY DIFFRACTION	r_gen_planes_other	0.008	0.02	2375
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_rigid_bond_restr	4.697	3	17370
X-RAY DIFFRACTION	r_sphericity_free	22.448	5	264
X-RAY DIFFRACTION	r_sphericity_bonded	10.748	5	17675

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms dev position (Å)	Weight position
1	1	A	3096	X-RAY DIFFRACTION	0.14	0.05
1	2	B	3096	X-RAY DIFFRACTION	0.14	0.05
2	1	A	2821	X-RAY DIFFRACTION	0.13	0.05
2	2	C	2821	X-RAY DIFFRACTION	0.13	0.05
3	1	A	3082	X-RAY DIFFRACTION	0.15	0.05
3	2	D	3082	X-RAY DIFFRACTION	0.15	0.05
4	1	A	3255	X-RAY DIFFRACTION	0.13	0.05
4	2	E	3255	X-RAY DIFFRACTION	0.13	0.05
5	1	A	3219	X-RAY DIFFRACTION	0.14	0.05
5	2	F	3219	X-RAY DIFFRACTION	0.14	0.05
6	1	A	2857	X-RAY DIFFRACTION	0.14	0.05
6	2	G	2857	X-RAY DIFFRACTION	0.14	0.05
7	1	A	3251	X-RAY DIFFRACTION	0.09	0.05
7	2	H	3251	X-RAY DIFFRACTION	0.09	0.05
8	1	A	3196	X-RAY DIFFRACTION	0.11	0.05
8	2	I	3196	X-RAY DIFFRACTION	0.11	0.05
9	1	A	3162	X-RAY DIFFRACTION	0.13	0.05
9	2	J	3162	X-RAY DIFFRACTION	0.13	0.05
10	1	A	3399	X-RAY DIFFRACTION	0.1	0.05
10	2	K	3399	X-RAY DIFFRACTION	0.1	0.05
11	1	A	2861	X-RAY DIFFRACTION	0.15	0.05
11	2	L	2861	X-RAY DIFFRACTION	0.15	0.05
12	1	B	2866	X-RAY DIFFRACTION	0.14	0.05
12	2	C	2866	X-RAY DIFFRACTION	0.14	0.05
13	1	B	3135	X-RAY DIFFRACTION	0.15	0.05
13	2	D	3135	X-RAY DIFFRACTION	0.15	0.05
14	1	B	3168	X-RAY DIFFRACTION	0.14	0.05
14	2	E	3168	X-RAY DIFFRACTION	0.14	0.05
15	1	B	3346	X-RAY DIFFRACTION	0.11	0.05
15	2	F	3346	X-RAY DIFFRACTION	0.11	0.05
16	1	B	2845	X-RAY DIFFRACTION	0.14	0.05
16	2	G	2845	X-RAY DIFFRACTION	0.14	0.05
17	1	B	3218	X-RAY DIFFRACTION	0.14	0.05
17	2	H	3218	X-RAY DIFFRACTION	0.14	0.05
18	1	B	3304	X-RAY DIFFRACTION	0.11	0.05
18	2	I	3304	X-RAY DIFFRACTION	0.11	0.05
19	1	B	3161	X-RAY DIFFRACTION	0.14	0.05
19	2	J	3161	X-RAY DIFFRACTION	0.14	0.05
20	1	B	3157	X-RAY DIFFRACTION	0.13	0.05
20	2	K	3157	X-RAY DIFFRACTION	0.13	0.05
21	1	B	2839	X-RAY DIFFRACTION	0.14	0.05
21	2	L	2839	X-RAY DIFFRACTION	0.14	0.05
22	1	C	2952	X-RAY DIFFRACTION	0.15	0.05
22	2	D	2952	X-RAY DIFFRACTION	0.15	0.05
23	1	C	3084	X-RAY DIFFRACTION	0.14	0.05
23	2	E	3084	X-RAY DIFFRACTION	0.14	0.05
24	1	C	3014	X-RAY DIFFRACTION	0.15	0.05
24	2	F	3014	X-RAY DIFFRACTION	0.15	0.05
25	1	C	3067	X-RAY DIFFRACTION	0.13	0.05
25	2	G	3067	X-RAY DIFFRACTION	0.13	0.05
26	1	C	2977	X-RAY DIFFRACTION	0.14	0.05
26	2	H	2977	X-RAY DIFFRACTION	0.14	0.05
27	1	C	3021	X-RAY DIFFRACTION	0.14	0.05
27	2	I	3021	X-RAY DIFFRACTION	0.14	0.05
28	1	C	3022	X-RAY DIFFRACTION	0.15	0.05
28	2	J	3022	X-RAY DIFFRACTION	0.15	0.05
29	1	C	2987	X-RAY DIFFRACTION	0.14	0.05
29	2	K	2987	X-RAY DIFFRACTION	0.14	0.05
30	1	C	3009	X-RAY DIFFRACTION	0.14	0.05
30	2	L	3009	X-RAY DIFFRACTION	0.14	0.05
31	1	D	3437	X-RAY DIFFRACTION	0.11	0.05
31	2	E	3437	X-RAY DIFFRACTION	0.11	0.05
32	1	D	3262	X-RAY DIFFRACTION	0.16	0.05
32	2	F	3262	X-RAY DIFFRACTION	0.16	0.05
33	1	D	2919	X-RAY DIFFRACTION	0.15	0.05
33	2	G	2919	X-RAY DIFFRACTION	0.15	0.05
34	1	D	3300	X-RAY DIFFRACTION	0.13	0.05
34	2	H	3300	X-RAY DIFFRACTION	0.13	0.05
35	1	D	3234	X-RAY DIFFRACTION	0.15	0.05
35	2	I	3234	X-RAY DIFFRACTION	0.15	0.05
36	1	D	3405	X-RAY DIFFRACTION	0.09	0.05
36	2	J	3405	X-RAY DIFFRACTION	0.09	0.05
37	1	D	3206	X-RAY DIFFRACTION	0.14	0.05
37	2	K	3206	X-RAY DIFFRACTION	0.14	0.05
38	1	D	2958	X-RAY DIFFRACTION	0.14	0.05
38	2	L	2958	X-RAY DIFFRACTION	0.14	0.05
39	1	E	3377	X-RAY DIFFRACTION	0.16	0.05
39	2	F	3377	X-RAY DIFFRACTION	0.16	0.05
40	1	E	2932	X-RAY DIFFRACTION	0.15	0.05
40	2	G	2932	X-RAY DIFFRACTION	0.15	0.05
41	1	E	3289	X-RAY DIFFRACTION	0.15	0.05
41	2	H	3289	X-RAY DIFFRACTION	0.15	0.05
42	1	E	3383	X-RAY DIFFRACTION	0.15	0.05
42	2	I	3383	X-RAY DIFFRACTION	0.15	0.05
43	1	E	3431	X-RAY DIFFRACTION	0.11	0.05
43	2	J	3431	X-RAY DIFFRACTION	0.11	0.05
44	1	E	3333	X-RAY DIFFRACTION	0.15	0.05
44	2	K	3333	X-RAY DIFFRACTION	0.15	0.05
45	1	E	2941	X-RAY DIFFRACTION	0.15	0.05
45	2	L	2941	X-RAY DIFFRACTION	0.15	0.05
46	1	F	2856	X-RAY DIFFRACTION	0.15	0.05
46	2	G	2856	X-RAY DIFFRACTION	0.15	0.05
47	1	F	3192	X-RAY DIFFRACTION	0.14	0.05
47	2	H	3192	X-RAY DIFFRACTION	0.14	0.05
48	1	F	3387	X-RAY DIFFRACTION	0.13	0.05
48	2	I	3387	X-RAY DIFFRACTION	0.13	0.05
49	1	F	3148	X-RAY DIFFRACTION	0.14	0.05
49	2	J	3148	X-RAY DIFFRACTION	0.14	0.05
50	1	F	3249	X-RAY DIFFRACTION	0.14	0.05
50	2	K	3249	X-RAY DIFFRACTION	0.14	0.05
51	1	F	2861	X-RAY DIFFRACTION	0.14	0.05
51	2	L	2861	X-RAY DIFFRACTION	0.14	0.05
52	1	G	2862	X-RAY DIFFRACTION	0.15	0.05
52	2	H	2862	X-RAY DIFFRACTION	0.15	0.05
53	1	G	2856	X-RAY DIFFRACTION	0.15	0.05
53	2	I	2856	X-RAY DIFFRACTION	0.15	0.05
54	1	G	2885	X-RAY DIFFRACTION	0.15	0.05
54	2	J	2885	X-RAY DIFFRACTION	0.15	0.05
55	1	G	2916	X-RAY DIFFRACTION	0.15	0.05
55	2	K	2916	X-RAY DIFFRACTION	0.15	0.05
56	1	G	2914	X-RAY DIFFRACTION	0.12	0.05
56	2	L	2914	X-RAY DIFFRACTION	0.12	0.05
57	1	H	3253	X-RAY DIFFRACTION	0.12	0.05
57	2	I	3253	X-RAY DIFFRACTION	0.12	0.05
58	1	H	3256	X-RAY DIFFRACTION	0.12	0.05
58	2	J	3256	X-RAY DIFFRACTION	0.12	0.05
59	1	H	3316	X-RAY DIFFRACTION	0.12	0.05
59	2	K	3316	X-RAY DIFFRACTION	0.12	0.05
60	1	H	2839	X-RAY DIFFRACTION	0.14	0.05
60	2	L	2839	X-RAY DIFFRACTION	0.14	0.05
61	1	I	3170	X-RAY DIFFRACTION	0.14	0.05
61	2	J	3170	X-RAY DIFFRACTION	0.14	0.05
62	1	I	3227	X-RAY DIFFRACTION	0.12	0.05
62	2	K	3227	X-RAY DIFFRACTION	0.12	0.05
63	1	I	2847	X-RAY DIFFRACTION	0.14	0.05
63	2	L	2847	X-RAY DIFFRACTION	0.14	0.05
64	1	J	3133	X-RAY DIFFRACTION	0.14	0.05
64	2	K	3133	X-RAY DIFFRACTION	0.14	0.05
65	1	J	2822	X-RAY DIFFRACTION	0.14	0.05
65	2	L	2822	X-RAY DIFFRACTION	0.14	0.05
66	1	K	2815	X-RAY DIFFRACTION	0.14	0.05
66	2	L	2815	X-RAY DIFFRACTION	0.14	0.05

LS refinement shell

Resolution: 1.7→1.746 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.265	520	-
R_work	0.213	10492	-
obs	-	-	98.9 %

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