PDB-4b7c: Crystal structure of hypothetical protein PA1648 from Pseudomonas...

ID or keywords:

Entry

Database: PDB / ID: 4b7c

Title

Crystal structure of hypothetical protein PA1648 from Pseudomonas aeruginosa.

Components

PROBABLE OXIDOREDUCTASE

Keywords

OXIDOREDUCTASE / NADP COFACTOR / ROSSMANN FOLD

Function / homology

Function and homology information

oxidoreductase activity, acting on the CH-CH group of donors, NAD or NADP as acceptor / nucleotide binding
Similarity search - Function

Biological species

PSEUDOMONAS AERUGINOSA PA01 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Alphey, M.S. / McMahon, S.A. / Duthie, F.G. / Naismith, J.H.

Citation

Journal: Acta Crystallogr.,Sect.F / Year: 2013
Title: The Aeropath Project Targeting Pseudomonas Aeruginosa: Crystallographic Studies for Assessment of Potential Targets in Early-Stage Drug Discovery
Authors: Moynie, L. / Schnell, R. / Mcmahon, S.A. / Sandalova, T. / Boulkerou, W.A. / Schmidberger, J.W. / Alphey, M.S. / Cukier, C. / Duthie, F. / Kopec, J. / Liu, H. / Jacewicz, A. / Hunter, W.N. / ...

History

Deposition	Aug 17, 2012	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 9, 2013	Provider: repository / Type: Initial release
Revision 1.1	Jan 23, 2013	Group: Database references
Revision 1.2	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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_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	4b7c.cif.gz	725.8 KB	Display	PDBx/mmCIF format
PDB format	pdb4b7c.ent.gz	604 KB	Display	PDB format
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Validation report

Summary document	4b7c_validation.pdf.gz	478 KB	Display	wwPDB validaton report
Full document	4b7c_full_validation.pdf.gz	514.4 KB	Display
Data in XML	4b7c_validation.xml.gz	74.3 KB	Display
Data in CIF	4b7c_validation.cif.gz	111.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/b7/4b7c ftp://data.pdbj.org/pub/pdb/validation_reports/b7/4b7c	HTTPS FTP

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Related structure data

Related structure data	2xu8C 4avfC 4avrC 4avyC 4b79C 4b7xC 4b9aC 4b9eC 4es6C 4etrC 4exaC 4exbC 2j3hS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4b7x-2 4b7x-6 4b7x-1 4b7x-4 4b7x-3 4eez-d 4w82-d 2oby-1 4dvj-d 4ilk-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) 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

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#13 - Jan 2001 Alcohol Dehydrogenase similarity (5) #32 - Aug 2002 Chaperones similarity (1)

Deposited unit

A: PROBABLE OXIDOREDUCTASE

B: PROBABLE OXIDOREDUCTASE

C: PROBABLE OXIDOREDUCTASE

D: PROBABLE OXIDOREDUCTASE

E: PROBABLE OXIDOREDUCTASE

F: PROBABLE OXIDOREDUCTASE

G: PROBABLE OXIDOREDUCTASE

H: PROBABLE OXIDOREDUCTASE

I: PROBABLE OXIDOREDUCTASE

J: PROBABLE OXIDOREDUCTASE

K: PROBABLE OXIDOREDUCTASE

L: PROBABLE OXIDOREDUCTASE

hetero molecules

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

1

A: PROBABLE OXIDOREDUCTASE

B: PROBABLE OXIDOREDUCTASE

defined by author&software
72.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: PROBABLE OXIDOREDUCTASE

D: PROBABLE OXIDOREDUCTASE

hetero molecules

defined by author&software
72.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: PROBABLE OXIDOREDUCTASE

F: PROBABLE OXIDOREDUCTASE

hetero molecules

defined by author&software
72.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: PROBABLE OXIDOREDUCTASE

H: PROBABLE OXIDOREDUCTASE

hetero molecules

defined by author&software
73.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

I: PROBABLE OXIDOREDUCTASE

J: PROBABLE OXIDOREDUCTASE

hetero molecules

defined by author&software
72.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

K: PROBABLE OXIDOREDUCTASE

L: PROBABLE OXIDOREDUCTASE

defined by author&software
72.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	170.930, 177.090, 181.660
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / End auth comp-ID: VAL / End label comp-ID: VAL / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	GLN	GLN	A	A	4 - 334	6 - 336
2	1	GLN	GLN	B	B	4 - 334	6 - 336
1	2	GLN	GLN	A	A	4 - 334	6 - 336
2	2	GLN	GLN	C	C	4 - 334	6 - 336
1	3	GLN	GLN	A	A	4 - 334	6 - 336
2	3	GLN	GLN	D	D	4 - 334	6 - 336
1	4	GLN	GLN	A	A	4 - 334	6 - 336
2	4	GLN	GLN	E	E	4 - 334	6 - 336
1	5	GLN	GLN	A	A	4 - 334	6 - 336
2	5	GLN	GLN	F	F	4 - 334	6 - 336
1	6	GLN	GLN	A	A	4 - 334	6 - 336
2	6	GLN	GLN	G	G	4 - 334	6 - 336
1	7	GLN	GLN	A	A	4 - 334	6 - 336
2	7	GLN	GLN	H	H	4 - 334	6 - 336
1	8	GLN	GLN	A	A	4 - 334	6 - 336
2	8	GLN	GLN	I	I	4 - 334	6 - 336
1	9	GLN	GLN	A	A	4 - 334	6 - 336
2	9	GLN	GLN	J	J	4 - 334	6 - 336
1	10	PRO	PRO	A	A	19 - 334	21 - 336
2	10	ILE	ILE	K	K	5 - 334	7 - 336
1	11	GLN	GLN	A	A	4 - 334	6 - 336
2	11	GLN	GLN	L	L	4 - 334	6 - 336
1	12	GLN	GLN	B	B	4 - 334	6 - 336
2	12	GLN	GLN	C	C	4 - 334	6 - 336
1	13	GLN	GLN	B	B	4 - 334	6 - 336
2	13	GLN	GLN	D	D	4 - 334	6 - 336
1	14	GLN	GLN	B	B	4 - 334	6 - 336
2	14	GLN	GLN	E	E	4 - 334	6 - 336
1	15	GLN	GLN	B	B	4 - 334	6 - 336
2	15	GLN	GLN	F	F	4 - 334	6 - 336
1	16	GLN	GLN	B	B	4 - 334	6 - 336
2	16	GLN	GLN	G	G	4 - 334	6 - 336
1	17	GLN	GLN	B	B	4 - 334	6 - 336
2	17	GLN	GLN	H	H	4 - 334	6 - 336
1	18	GLN	GLN	B	B	4 - 334	6 - 336
2	18	GLN	GLN	I	I	4 - 334	6 - 336
1	19	GLN	GLN	B	B	4 - 334	6 - 336
2	19	GLN	GLN	J	J	4 - 334	6 - 336
1	20	PRO	PRO	B	B	19 - 334	21 - 336
2	20	ILE	ILE	K	K	5 - 334	7 - 336
1	21	GLN	GLN	B	B	4 - 334	6 - 336
2	21	GLN	GLN	L	L	4 - 334	6 - 336
1	22	GLN	GLN	C	C	4 - 334	6 - 336
2	22	GLN	GLN	D	D	4 - 334	6 - 336
1	23	GLN	GLN	C	C	4 - 334	6 - 336
2	23	GLN	GLN	E	E	4 - 334	6 - 336
1	24	GLN	GLN	C	C	4 - 334	6 - 336
2	24	GLN	GLN	F	F	4 - 334	6 - 336
1	25	GLN	GLN	C	C	4 - 334	6 - 336
2	25	GLN	GLN	G	G	4 - 334	6 - 336
1	26	GLN	GLN	C	C	4 - 334	6 - 336
2	26	GLN	GLN	H	H	4 - 334	6 - 336
1	27	GLN	GLN	C	C	4 - 334	6 - 336
2	27	GLN	GLN	I	I	4 - 334	6 - 336
1	28	GLN	GLN	C	C	4 - 334	6 - 336
2	28	GLN	GLN	J	J	4 - 334	6 - 336
1	29	PRO	PRO	C	C	19 - 334	21 - 336
2	29	ILE	ILE	K	K	5 - 334	7 - 336
1	30	GLN	GLN	C	C	4 - 334	6 - 336
2	30	GLN	GLN	L	L	4 - 334	6 - 336
1	31	GLN	GLN	D	D	4 - 334	6 - 336
2	31	GLN	GLN	E	E	4 - 334	6 - 336
1	32	GLN	GLN	D	D	4 - 334	6 - 336
2	32	GLN	GLN	F	F	4 - 334	6 - 336
1	33	GLN	GLN	D	D	4 - 334	6 - 336
2	33	GLN	GLN	G	G	4 - 334	6 - 336
1	34	GLN	GLN	D	D	4 - 334	6 - 336
2	34	GLN	GLN	H	H	4 - 334	6 - 336
1	35	GLN	GLN	D	D	4 - 334	6 - 336
2	35	GLN	GLN	I	I	4 - 334	6 - 336
1	36	GLN	GLN	D	D	4 - 334	6 - 336
2	36	GLN	GLN	J	J	4 - 334	6 - 336
1	37	PRO	PRO	D	D	19 - 334	21 - 336
2	37	ILE	ILE	K	K	5 - 334	7 - 336
1	38	GLN	GLN	D	D	4 - 334	6 - 336
2	38	GLN	GLN	L	L	4 - 334	6 - 336
1	39	GLN	GLN	E	E	4 - 334	6 - 336
2	39	GLN	GLN	F	F	4 - 334	6 - 336
1	40	GLN	GLN	E	E	4 - 334	6 - 336
2	40	GLN	GLN	G	G	4 - 334	6 - 336
1	41	GLN	GLN	E	E	4 - 334	6 - 336
2	41	GLN	GLN	H	H	4 - 334	6 - 336
1	42	GLN	GLN	E	E	4 - 334	6 - 336
2	42	GLN	GLN	I	I	4 - 334	6 - 336
1	43	GLN	GLN	E	E	4 - 334	6 - 336
2	43	GLN	GLN	J	J	4 - 334	6 - 336
1	44	PRO	PRO	E	E	19 - 334	21 - 336
2	44	ILE	ILE	K	K	5 - 334	7 - 336
1	45	GLN	GLN	E	E	4 - 334	6 - 336
2	45	GLN	GLN	L	L	4 - 334	6 - 336
1	46	GLN	GLN	F	F	4 - 334	6 - 336
2	46	GLN	GLN	G	G	4 - 334	6 - 336
1	47	GLN	GLN	F	F	4 - 334	6 - 336
2	47	GLN	GLN	H	H	4 - 334	6 - 336
1	48	GLN	GLN	F	F	4 - 334	6 - 336
2	48	GLN	GLN	I	I	4 - 334	6 - 336
1	49	GLN	GLN	F	F	4 - 334	6 - 336
2	49	GLN	GLN	J	J	4 - 334	6 - 336
1	50	PRO	PRO	F	F	19 - 334	21 - 336
2	50	ILE	ILE	K	K	5 - 334	7 - 336
1	51	GLN	GLN	F	F	4 - 334	6 - 336
2	51	GLN	GLN	L	L	4 - 334	6 - 336
1	52	GLN	GLN	G	G	4 - 334	6 - 336
2	52	GLN	GLN	H	H	4 - 334	6 - 336
1	53	GLN	GLN	G	G	4 - 334	6 - 336
2	53	GLN	GLN	I	I	4 - 334	6 - 336
1	54	GLN	GLN	G	G	4 - 334	6 - 336
2	54	GLN	GLN	J	J	4 - 334	6 - 336
1	55	PRO	PRO	G	G	19 - 334	21 - 336
2	55	ILE	ILE	K	K	5 - 334	7 - 336
1	56	GLN	GLN	G	G	4 - 334	6 - 336
2	56	GLN	GLN	L	L	4 - 334	6 - 336
1	57	GLN	GLN	H	H	4 - 334	6 - 336
2	57	GLN	GLN	I	I	4 - 334	6 - 336
1	58	GLN	GLN	H	H	4 - 334	6 - 336
2	58	GLN	GLN	J	J	4 - 334	6 - 336
1	59	PRO	PRO	H	H	19 - 334	21 - 336
2	59	ILE	ILE	K	K	5 - 334	7 - 336
1	60	GLN	GLN	H	H	4 - 334	6 - 336
2	60	GLN	GLN	L	L	4 - 334	6 - 336
1	61	GLN	GLN	I	I	4 - 334	6 - 336
2	61	GLN	GLN	J	J	4 - 334	6 - 336
1	62	PRO	PRO	I	I	19 - 334	21 - 336
2	62	ILE	ILE	K	K	5 - 334	7 - 336
1	63	GLN	GLN	I	I	4 - 334	6 - 336
2	63	GLN	GLN	L	L	4 - 334	6 - 336
1	64	ILE	ILE	J	J	5 - 334	7 - 336
2	64	ILE	ILE	K	K	5 - 334	7 - 336
1	65	GLN	GLN	J	J	4 - 334	6 - 336
2	65	GLN	GLN	L	L	4 - 334	6 - 336
1	66	ILE	ILE	K	K	5 - 334	7 - 336
2	66	PRO	PRO	L	L	19 - 334	21 - 336

NCS ensembles :
NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.5459, -0.6686, 0.5049), (-0.6308, -0.0686, -0.7729), (0.5515, -0.7404, -0.3843)	74.0595, -3.3048, -67.6184
2	given	(0.5592, -0.8179, -0.1353), (0.5893, 0.5069, -0.6291), (0.5831, 0.2721, 0.7655)	22.3866, -73.85, -82.567
3	given	(-0.4001, 0.3057, 0.864), (-0.8475, 0.2354, -0.4757), (-0.3488, -0.9226, 0.1649)	68.4916, 51.8811, 29.6329
4	given	(-0.9932, 0.0231, 0.1137), (0.1138, 0.0002, 0.9935), (0.0229, 0.9997, -0.0029)	121.443, -53.1585, 44.9658
5	given	(0.529, 0.4884, -0.694), (0.5755, -0.8075, -0.1295), (-0.6236, -0.3309, -0.7083)	62.2351, -111.3934, 23.8313
6	given	(0.297, -0.3573, -0.8855), (-0.3434, -0.9053, 0.2501), (-0.891, 0.2298, -0.3916)	62.4838, -19.8339, 99.3063
7	given	(-0.4364, 0.8863, 0.1547), (0.5373, 0.1188, 0.835), (0.7217, 0.4475, -0.5281)	106.1449, -118.8834, -51.915
8	given	(0.4835, 0.0839, 0.8713), (-0.4315, 0.8889, 0.1539), (-0.7616, -0.4504, 0.466)	14.2862, -25.1302, -3.6103
9	given	(-0.4051, -0.8351, -0.3721), (0.3186, 0.2525, -0.9136), (0.8569, -0.4887, 0.1637)	83.3607, -7.9571, -38.4328
10	given	(-0.5871, -0.0396, -0.8085), (-0.6332, -0.5998, 0.4892), (-0.5043, 0.7992, 0.327)	130.0529, -47.606, 7.6089
11	given	(0.5199, 0.7979, 0.3051), (0.7977, -0.5812, 0.1607), (0.3055, 0.1598, -0.9387)	35.859, -83.5396, 38.8478

#1: Protein	PROBABLE OXIDOREDUCTASE / PA1648 MEDIUM CHAIN DEHYDROGENASE/REDUCTASE Mass: 36334.738 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA PA01 (bacteria) / Plasmid: PDEST14 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): C43 / References: UniProt: B7UV73, UniProt: Q9I377*PLUS
#2: Chemical	ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID Mass: 195.237 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₆H₁₃NO₄S / Comment: pH buffer*YM
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 976 / 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: 3.16 Å³/Da / Density % sol: 61.2 % / Description: NONE
Crystal grow	pH: 6.5 Details: 0.9 M NA CITRATE, 0.1 M MES PH 6.5, 0.1 M MGSO4, 10 % GLYCEROL

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jul 2, 2010
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97 Å / Relative weight: 1
Reflection	Resolution: 2.09→73.06 Å / Num. obs: 318966 / % possible obs: 99.2 % / Observed criterion σ(I): 2 / Redundancy: 4.9 % / B_iso Wilson estimate: 39 Å² / R_merge(I) obs: 0.05 / Net I/σ(I): 20.1
Reflection shell	Resolution: 2.09→2.15 Å / Redundancy: 4.9 % / R_merge(I) obs: 0.66 / Mean I/σ(I) obs: 2.4 / % possible all: 99.1

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Processing

Software

Name	Version	Classification
REFMAC	5.6.0117	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2J3H

2j3h

Resolution: 2.1→73.064 Å / Cor.coef. F_o:F_c: 0.944 / Cor.coef. F_o:F_c free: 0.93 / SU B: 4.694 / SU ML: 0.124 / Cross valid method: THROUGHOUT / ESU R: 0.195 / ESU R Free: 0.165 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. AN UNUSUALLY SHORT DISTANCE IS OBSERVED BETWEEN TYR 45 AND ASN 202 OF TWO SYMMETRY-RELATED CHAINS. THE ELECTRON DENSITY FOR THE TYR ...

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2428	15989	5.12 %	RANDOM
R_work	0.2227	-	-	-
obs	0.224	316491	99.095 %	-

Solvent computation

Ion probe radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL PLUS MASK

Displacement parameters

B_iso mean: 41.087 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.838 Å²	0 Å²	0 Å²
2-	-	-0.754 Å²	0 Å²
3-	-	-	-0.084 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→73.064 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	29081	0	60	976	30117

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	29682
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	20682
X-RAY DIFFRACTION	r_angle_refined_deg	1.362	1.989	40047
X-RAY DIFFRACTION	r_angle_other_deg	1.608	3	50299
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.292	5	3798
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.933	23.769	1255
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.589	15	5044
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.741	15	218
X-RAY DIFFRACTION	r_chiral_restr	0.087	0.2	4394
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	33244
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	6054
X-RAY DIFFRACTION	r_nbd_refined	0.215	0.2	6549
X-RAY DIFFRACTION	r_nbd_other	0.368	0.2	136
X-RAY DIFFRACTION	r_nbtor_refined	0.178	0.2	14145
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.12	0.2	691
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.07	0.2	2
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	2.298	4.761	29682
X-RAY DIFFRACTION	r_mcbond_other	0.538	4.913	20682
X-RAY DIFFRACTION	r_mcangle_it	3.652	7.085	40046
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	6.397	14.518	10315
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	5.47	23.033	22269
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
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	11357	0.12
1	2	B	11357	0.12
2	1	A	11137	0.13
2	2	C	11137	0.13
3	1	A	11320	0.12
3	2	D	11320	0.12
4	1	A	11324	0.12
4	2	E	11324	0.12
5	1	A	11275	0.13
5	2	F	11275	0.13
6	1	A	11307	0.12
6	2	G	11307	0.12
7	1	A	11136	0.12
7	2	H	11136	0.12
8	1	A	11238	0.13
8	2	I	11238	0.13
9	1	A	10553	0.11
9	2	J	10553	0.11
10	1	A	9531	0.13
10	2	K	9531	0.13
11	1	A	11441	0.12
11	2	L	11441	0.12
12	1	B	11315	0.12
12	2	C	11315	0.12
13	1	B	11343	0.12
13	2	D	11343	0.12
14	1	B	11174	0.12
14	2	E	11174	0.12
15	1	B	11490	0.11
15	2	F	11490	0.11
16	1	B	11304	0.12
16	2	G	11304	0.12
17	1	B	11274	0.1
17	2	H	11274	0.1
18	1	B	11301	0.12
18	2	I	11301	0.12
19	1	B	10718	0.1
19	2	J	10718	0.1
20	1	B	9627	0.12
20	2	K	9627	0.12
21	1	B	11428	0.12
21	2	L	11428	0.12
22	1	C	11105	0.13
22	2	D	11105	0.13
23	1	C	11128	0.13
23	2	E	11128	0.13
24	1	C	11248	0.12
24	2	F	11248	0.12
25	1	C	11206	0.12
25	2	G	11206	0.12
26	1	C	11080	0.12
26	2	H	11080	0.12
27	1	C	11211	0.12
27	2	I	11211	0.12
28	1	C	10588	0.12
28	2	J	10588	0.12
29	1	C	9627	0.12
29	2	K	9627	0.12
30	1	C	11295	0.12
30	2	L	11295	0.12
31	1	D	11208	0.11
31	2	E	11208	0.11
32	1	D	11543	0.1
32	2	F	11543	0.1
33	1	D	11489	0.1
33	2	G	11489	0.1
34	1	D	11308	0.11
34	2	H	11308	0.11
35	1	D	11251	0.12
35	2	I	11251	0.12
36	1	D	10679	0.1
36	2	J	10679	0.1
37	1	D	9599	0.12
37	2	K	9599	0.12
38	1	D	11614	0.1
38	2	L	11614	0.1
39	1	E	11183	0.11
39	2	F	11183	0.11
40	1	E	11207	0.11
40	2	G	11207	0.11
41	1	E	11079	0.12
41	2	H	11079	0.12
42	1	E	11147	0.12
42	2	I	11147	0.12
43	1	E	10562	0.1
43	2	J	10562	0.1
44	1	E	9576	0.12
44	2	K	9576	0.12
45	1	E	11303	0.11
45	2	L	11303	0.11
46	1	F	11503	0.09
46	2	G	11503	0.09
47	1	F	11265	0.11
47	2	H	11265	0.11
48	1	F	11341	0.11
48	2	I	11341	0.11
49	1	F	10745	0.11
49	2	J	10745	0.11
50	1	F	9627	0.11
50	2	K	9627	0.11
51	1	F	11426	0.11
51	2	L	11426	0.11
52	1	G	11281	0.1
52	2	H	11281	0.1
53	1	G	11331	0.12
53	2	I	11331	0.12
54	1	G	10608	0.1
54	2	J	10608	0.1
55	1	G	9586	0.12
55	2	K	9586	0.12
56	1	G	11466	0.1
56	2	L	11466	0.1
57	1	H	11285	0.11
57	2	I	11285	0.11
58	1	H	10580	0.1
58	2	J	10580	0.1
59	1	H	9591	0.11
59	2	K	9591	0.11
60	1	H	11272	0.11
60	2	L	11272	0.11
61	1	I	10543	0.11
61	2	J	10543	0.11
62	1	I	9585	0.12
62	2	K	9585	0.12
63	1	I	11380	0.11
63	2	L	11380	0.11
64	1	J	10021	0.11
64	2	K	10021	0.11
65	1	J	10776	0.1
65	2	L	10776	0.1
66	1	K	9657	0.12
66	2	L	9657	0.12

LS refinement shell

Resolution: 2.1→2.155 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.307	1135	-
R_work	0.309	21282	-
obs	-	-	98.967 %

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