PDB-1xse: Crystal Structure of Guinea Pig 11beta-Hydroxysteroid Dehydrogena...

ID or keywords:

Entry

Database: PDB / ID: 1xse

Title

Crystal Structure of Guinea Pig 11beta-Hydroxysteroid Dehydrogenase Type 1

Components

11beta-hydroxysteroid dehydrogenase type 1

Keywords

OXIDOREDUCTASE / 11BETA-HYDROXYSTEROID DEHYDROGENASE DIMER

Function / homology

Function and homology information

11beta-hydroxysteroid dehydrogenase / cortisol dehydrogenase activity / 7beta-hydroxysteroid dehydrogenase (NADP+) / 7-beta-hydroxysteroid dehydrogenase (NADP+) activity / steroid catabolic process / steroid binding / lung development / NADP binding / endoplasmic reticulum membrane / protein homodimerization activity
Similarity search - Function

Biological species

Cavia porcellus (domestic guinea pig)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / AB INITIO PHASING /

SIR / Resolution: 2.5 Å

Authors

Ogg, D. / Elleby, B. / Norstrom, C. / Stefansson, K. / Abrahmsen, L. / Oppermann, U. / Svensson, S.

Citation

Journal: J.Biol.Chem. / Year: 2005
Title: The crystal structure of guinea pig 11beta-hydroxysteroid dehydrogenase type 1 provides a model for enzyme-lipid bilayer interactions
Authors: Ogg, D. / Elleby, B. / Norstrom, C. / Stefansson, K. / Abrahmsen, L. / Oppermann, U. / Svensson, S.

History

Deposition	Oct 19, 2004	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Nov 16, 2004	Provider: repository / Type: Initial release
Revision 1.1	Apr 30, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 1.3	Jul 27, 2011	Group: Version format compliance
Revision 1.4	Aug 8, 2018	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.5	Mar 13, 2024	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 / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site 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.end_auth_comp_id / _struct_ref_seq_dif.details / _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

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Validation report

Summary document	1xse_validation.pdf.gz	1 MB	Display	wwPDB validaton report
Full document	1xse_full_validation.pdf.gz	1 MB	Display
Data in XML	1xse_validation.xml.gz	15.4 KB	Display
Data in CIF	1xse_validation.cif.gz	23.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xs/1xse ftp://data.pdbj.org/pub/pdb/validation_reports/xs/1xse	HTTPS FTP

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Related structure data

Similar structure data	3dwf-3 4dl3-d 3tzy-2 6itg-2 3pnl-d 5fzf-d 4yp3-d 5ewf-d 6d0m-d 6kx7-d 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	#188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (3) #216 - Dec 2017 Biodegradable Plastic similarity (3) #77 - May 2006 Glucose Oxidase similarity (2) #90 - Jun 2007 Fatty Acid Synthase similarity (2) #34 - Oct 2002 Dihydrofolate Reductase similarity (1) #57 - Sep 2004 Catalase similarity (1)

Deposited unit

A: 11beta-hydroxysteroid dehydrogenase type 1

B: 11beta-hydroxysteroid dehydrogenase type 1

hetero molecules

66.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	118.385, 118.385, 184.772
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	97
Space group name H-M	I422

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: ASN / Beg label comp-ID: ASN / End auth comp-ID: GLY / End label comp-ID: GLY / Auth seq-ID: 24 - 297 / Label seq-ID: 22 - 295

Dom-ID	Auth asym-ID	Label asym-ID
1	A	A
2	B	B

#1: Protein	11beta-hydroxysteroid dehydrogenase type 1 Mass: 32338.391 Da / Num. of mol.: 2 / Fragment: Catalytic domain Source method: isolated from a genetically manipulated source Source: (gene. exp.) Cavia porcellus (domestic guinea pig) / Plasmid: pET28a / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) References: UniProt: Q6QLL4, 11beta-hydroxysteroid dehydrogenase
#2: Chemical	ChemComp-NDP / NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE Mass: 745.421 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₁H₃₀N₇O₁₇P₃
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 349 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 2

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Sample preparation

Crystal	Density Matthews: 2.7 Å³/Da / Density % sol: 54.1 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion / pH: 6.5 Details: PEG 550 MME, BisTris, pH 6.5, vapor diffusion, temperature 291K

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Data collection

Diffraction

ID	Mean temperature (K)	Crystal-ID
1	100	1
2	100	1

Diffraction source

Source	Site	Beamline	Type	ID	Wavelength (Å)
SYNCHROTRON	MAX II	I711		1	1.092
ROTATING ANODE			RIGAKU RU300	2	1.5405

Detector

Type	ID	Detector	Date
MARRESEARCH	1	IMAGE PLATE	Sep 5, 2003
RIGAKU RAXIS	2	IMAGE PLATE	Sep 17, 2003

Radiation

ID	Monochromator	Protocol	Monochromatic (M) / Laue (L)	Scattering type	Wavelength-ID
1	SAGITALLY FOCUSED Si(111)	SINGLE WAVELENGTH	M	x-ray	1
2	Confocal Multilayer Optics	SINGLE WAVELENGTH	M	x-ray	1

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	1.092	1
2	1.5405	1

Reflection

Resolution: 2.5→200 Å / Num. all: 22866 / Num. obs: 22866 / % possible obs: 99.5 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 5.6 % / R_sym value: 0.046 / Net I/σ(I): 15.5

Reflection shell

Resolution: 2.5→2.6 Å / Redundancy: 5.2 % / Mean I/σ(I) obs: 3.7 / R_sym value: 0.272 / % possible all: 97.8

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Phasing

Phasing

Method:

SIR

Phasing MIR

Resolution: 2.5→9.98 Å / FOM acentric: 0.288 / FOM centric: 0.327 / Reflection acentric: 19855 / Reflection centric: 2372

Phasing MIR der

Der set-ID: 1 / Native set-ID: 1 / Resolution: 2.5→9.98 Å

ID	R cullis acentric	R cullis centric	Power acentric	Power centric	Reflection acentric	Reflection centric
1	0	0	0	0	19792	2339
2	0.738	0.783	1.195	0.897	15431	1926
3	0.599	0.657	1.86	1.323	6625	784
4	0.996	0.971	0	0	8882	1183
5	1.001	1.025	0	0	10105	1418
6	0	0	0	0	0	0
7	0.421	0	0.335	0	15463	0
8	0.951	0	0.539	0	6644	0
9	1	0	0	0	8905	0
10	1	0	0	0	10143	0

Phasing MIR der shell

Highest resolution (Å)	Lowest resolution (Å)	Der-ID	R cullis acentric	R cullis centric	Power acentric	Power centric	Reflection acentric	Reflection centric
7.55	9.98	1	0	0	0	0	365	114
6.32	7.55	1	0	0	0	0	481	118
5.54	6.32	1	0	0	0	0	584	107
5	5.54	1	0	0	0	0	646	109
4.59	5	1	0	0	0	0	727	118
4.26	4.59	1	0	0	0	0	771	101
4	4.26	1	0	0	0	0	854	108
3.78	4	1	0	0	0	0	886	107
3.59	3.78	1	0	0	0	0	958	111
3.43	3.59	1	0	0	0	0	998	109
3.29	3.43	1	0	0	0	0	1056	116
3.16	3.29	1	0	0	0	0	1113	128
3.05	3.16	1	0	0	0	0	1155	119
2.95	3.05	1	0	0	0	0	1189	137
2.86	2.95	1	0	0	0	0	1234	125
2.77	2.86	1	0	0	0	0	1283	122
2.7	2.77	1	0	0	0	0	1331	125
2.63	2.7	1	0	0	0	0	1364	128
2.56	2.63	1	0	0	0	0	1408	125
2.5	2.56	1	0	0	0	0	1389	112
7.55	9.98	2	0	0	0	0	0	0
6.32	7.55	2	0	0	0	0	0	0
5.54	6.32	2	0	0	0	0	0	0
5	5.54	2	0	0	0	0	0	0
4.59	5	2	0	0	0	0	0	0
4.26	4.59	2	0	0	0	0	0	0
4	4.26	2	0	0	0	0	0	0
3.78	4	2	0	0	0	0	0	0
3.59	3.78	2	0	0	0	0	0	0
3.43	3.59	2	0	0	0	0	0	0
3.29	3.43	2	0	0	0	0	0	0
3.16	3.29	2	0	0	0	0	0	0
3.05	3.16	2	0	0	0	0	0	0
2.95	3.05	2	0	0	0	0	0	0
2.86	2.95	2	0	0	0	0	0	0
2.77	2.86	2	0	0	0	0	0	0
2.7	2.77	2	0	0	0	0	0	0
2.63	2.7	2	0	0	0	0	0	0
2.56	2.63	2	0	0	0	0	0	0
2.5	2.56	2	0	0	0	0	0	0
7.55	9.98	3	0.638	0.756	1.63	1.23	365	108
6.32	7.55	3	0.478	0.548	2.616	1.806	481	116
5.54	6.32	3	0.523	0.711	2.311	1.19	584	105
5	5.54	3	0.632	0.711	1.808	1.097	646	107
4.59	5	3	0.723	0.733	1.252	0.993	727	118
4.26	4.59	3	0.754	0.831	1.104	0.711	771	101
4	4.26	3	0.784	0.822	1.016	0.706	854	108
3.78	4	3	0.807	0.836	0.917	0.543	886	107
3.59	3.78	3	0.823	0.888	0.815	0.609	957	111
3.43	3.59	3	0.822	0.827	0.764	0.59	998	109
3.29	3.43	3	0.85	0.85	0.745	0.527	1055	116
3.16	3.29	3	0.864	0.829	0.758	0.501	1112	128
3.05	3.16	3	0.826	0.872	0.705	0.542	1153	118
2.95	3.05	3	0.828	0.869	0.67	0.432	1189	136
2.86	2.95	3	0.829	0.908	0.659	0.471	1232	124
2.77	2.86	3	0.839	0.893	0.605	0.456	1279	118
2.7	2.77	3	0.829	0.875	0.573	0.366	1142	96
2.63	2.7	3	0	0	0	0	0	0
2.56	2.63	3	0	0	0	0	0	0
2.5	2.56	3	0	0	0	0	0	0
7.55	9.98	4	0.521	0	1.063	0	369	0
6.32	7.55	4	0.429	0	1.131	0	480	0
5.54	6.32	4	0.393	0	0.998	0	584	0
5	5.54	4	0.321	0	0.819	0	648	0
4.59	5	4	0.238	0	0.695	0	729	0
4.26	4.59	4	0.203	0	0.635	0	773	0
4	4.26	4	0.227	0	0.521	0	858	0
3.78	4	4	0.235	0	0.433	0	893	0
3.59	3.78	4	0.24	0	0.352	0	958	0
3.43	3.59	4	0.32	0	0.255	0	1001	0
3.29	3.43	4	0.343	0	0.217	0	1058	0
3.16	3.29	4	0.395	0	0.176	0	1114	0
3.05	3.16	4	0.552	0	0.136	0	1159	0
2.95	3.05	4	0.999	0	0.122	0	1196	0
2.86	2.95	4	1	0	0.108	0	1239	0
2.77	2.86	4	1	0	0.089	0	1276	0
2.7	2.77	4	1	0	0.08	0	1128	0
2.63	2.7	4	0	0	0	0	0	0
2.56	2.63	4	0	0	0	0	0	0
2.5	2.56	4	0	0	0	0	0	0
7.55	9.98	5	0.397	0.86	3.193	1.275	317	72
6.32	7.55	5	0.36	0.396	3.821	2.596	413	79
5.54	6.32	5	0.397	0.499	3.299	1.807	507	75
5	5.54	5	0.492	0.5	2.585	1.76	569	74
4.59	5	5	0.609	0.6	1.846	1.498	643	83
4.26	4.59	5	0.635	0.687	1.66	1.005	688	68
4	4.26	5	0.673	0.718	1.521	1.178	764	78
3.78	4	5	0.695	0.796	1.401	0.927	797	78
3.59	3.78	5	0.735	0.741	1.157	1.037	873	80
3.43	3.59	5	0.755	0.765	1.089	0.917	911	85
3.29	3.43	5	0.735	0.819	1.207	0.426	143	12
3.16	3.29	5	0	0	0	0	0	0
3.05	3.16	5	0	0	0	0	0	0
2.95	3.05	5	0	0	0	0	0	0
2.86	2.95	5	0	0	0	0	0	0
2.77	2.86	5	0	0	0	0	0	0
2.7	2.77	5	0	0	0	0	0	0
2.63	2.7	5	0	0	0	0	0	0
2.56	2.63	5	0	0	0	0	0	0
2.5	2.56	5	0	0	0	0	0	0
7.55	9.98	6	0.716	0	1.456	0	321	0
6.32	7.55	6	0.832	0	1.2	0	413	0
5.54	6.32	6	0.884	0	0.905	0	507	0
5	5.54	6	0.913	0	0.818	0	569	0
4.59	5	6	0.905	0	0.671	0	645	0
4.26	4.59	6	0.943	0	0.619	0	689	0
4	4.26	6	0.962	0	0.484	0	766	0
3.78	4	6	0.974	0	0.398	0	803	0
3.59	3.78	6	0.982	0	0.331	0	874	0
3.43	3.59	6	0.986	0	0.257	0	914	0
3.29	3.43	6	0.989	0	0.296	0	143	0
3.16	3.29	6	0	0	0	0	0	0
3.05	3.16	6	0	0	0	0	0	0
2.95	3.05	6	0	0	0	0	0	0
2.86	2.95	6	0	0	0	0	0	0
2.77	2.86	6	0	0	0	0	0	0
2.7	2.77	6	0	0	0	0	0	0
2.63	2.7	6	0	0	0	0	0	0
2.56	2.63	6	0	0	0	0	0	0
2.5	2.56	6	0	0	0	0	0	0
7.55	9.98	7	1.021	1.031	0	0	361	98
6.32	7.55	7	0.979	0.983	0	0	480	108
5.54	6.32	7	0.978	0.964	0	0	582	99
5	5.54	7	0.982	0.967	0	0	642	98
4.59	5	7	0.998	0.968	0	0	721	109
4.26	4.59	7	0.999	0.95	0	0	766	94
4	4.26	7	0.995	0.961	0	0	849	100
3.78	4	7	0.987	0.961	0	0	882	101
3.59	3.78	7	1.012	0.99	0	0	953	105
3.43	3.59	7	0.984	0.976	0	0	997	104
3.29	3.43	7	1.015	0.948	0	0	1040	100
3.16	3.29	7	0.974	0.907	0	0	609	67
3.05	3.16	7	0	0	0	0	0	0
2.95	3.05	7	0	0	0	0	0	0
2.86	2.95	7	0	0	0	0	0	0
2.77	2.86	7	0	0	0	0	0	0
2.7	2.77	7	0	0	0	0	0	0
2.63	2.7	7	0	0	0	0	0	0
2.56	2.63	7	0	0	0	0	0	0
2.5	2.56	7	0	0	0	0	0	0
7.55	9.98	8	1	0	0	0	368	0
6.32	7.55	8	1	0	0	0	480	0
5.54	6.32	8	1	0	0	0	582	0
5	5.54	8	1	0	0	0	644	0
4.59	5	8	1	0	0	0	723	0
4.26	4.59	8	1	0	0	0	767	0
4	4.26	8	1	0	0	0	854	0
3.78	4	8	1	0	0	0	889	0
3.59	3.78	8	1	0	0	0	955	0
3.43	3.59	8	1	0	0	0	1000	0
3.29	3.43	8	1	0	0	0	1042	0
3.16	3.29	8	1	0	0	0	601	0
3.05	3.16	8	0	0	0	0	0	0
2.95	3.05	8	0	0	0	0	0	0
2.86	2.95	8	0	0	0	0	0	0
2.77	2.86	8	0	0	0	0	0	0
2.7	2.77	8	0	0	0	0	0	0
2.63	2.7	8	0	0	0	0	0	0
2.56	2.63	8	0	0	0	0	0	0
2.5	2.56	8	0	0	0	0	0	0
7.55	9.98	9	1.484	1.619	0	0	365	114
6.32	7.55	9	0.986	1.019	0	0	481	118
5.54	6.32	9	0.986	0.996	0	0	584	107
5	5.54	9	0.985	0.984	0	0	646	109
4.59	5	9	0.998	0.966	0	0	727	118
4.26	4.59	9	0.987	0.965	0	0	771	101
4	4.26	9	0.985	0.979	0	0	854	108
3.78	4	9	0.988	0.978	0	0	886	107
3.59	3.78	9	0.974	0.972	0	0	958	111
3.43	3.59	9	0.978	0.978	0	0	998	109
3.29	3.43	9	0.973	0.984	0	0	1056	116
3.16	3.29	9	0.944	0.985	0	0	1113	128
3.05	3.16	9	0.977	1.001	0	0	666	72
2.95	3.05	9	0	0	0	0	0	0
2.86	2.95	9	0	0	0	0	0	0
2.77	2.86	9	0	0	0	0	0	0
2.7	2.77	9	0	0	0	0	0	0
2.63	2.7	9	0	0	0	0	0	0
2.56	2.63	9	0	0	0	0	0	0
2.5	2.56	9	0	0	0	0	0	0
7.55	9.98	10	1	0	0	0	372	0
6.32	7.55	10	1	0	0	0	481	0
5.54	6.32	10	1	0	0	0	584	0
5	5.54	10	1	0	0	0	648	0
4.59	5	10	1	0	0	0	729	0
4.26	4.59	10	1	0	0	0	773	0
4	4.26	10	1	0	0	0	859	0
3.78	4	10	1	0	0	0	893	0
3.59	3.78	10	1	0	0	0	960	0
3.43	3.59	10	1	0	0	0	1001	0
3.29	3.43	10	1	0	0	0	1059	0
3.16	3.29	10	1	0	0	0	1115	0
3.05	3.16	10	1	0	0	0	669	0
2.95	3.05	10	0	0	0	0	0	0
2.86	2.95	10	0	0	0	0	0	0
2.77	2.86	10	0	0	0	0	0	0
2.7	2.77	10	0	0	0	0	0	0
2.63	2.7	10	0	0	0	0	0	0
2.56	2.63	10	0	0	0	0	0	0
2.5	2.56	10	0	0	0	0	0	0

Phasing MIR der site

Der-ID: 1 / Atom type symbol: HG

ID	B_iso (Å)	Cartn x (Å)	Cartn y (Å)	Cartn z (Å)	Occupancy
1	75.03	-32.532	-10.496	-14.633	0.38
2	66.04	-33.285	-56.528	-24.431	0.36
3	56.42	-32.532	-10.496	-14.633	0.69
4	55.12	-33.285	-56.528	-24.431	0.78

Phasing MIR shell

Resolution (Å)	FOM acentric	FOM centric	Reflection acentric	Reflection centric
7.55-9.98	0.811	0.622	372	129
6.32-7.55	0.781	0.611	481	124
5.54-6.32	0.745	0.591	584	109
5-5.54	0.689	0.569	648	109
4.59-5	0.603	0.529	729	121
4.26-4.59	0.547	0.533	773	101
4-4.26	0.515	0.474	859	109
3.78-4	0.472	0.431	893	109
3.59-3.78	0.433	0.404	960	113
3.43-3.59	0.405	0.462	1001	109
3.29-3.43	0.277	0.309	1059	117
3.16-3.29	0.23	0.261	1115	128
3.05-3.16	0.218	0.208	1161	119
2.95-3.05	0.206	0.205	1196	137
2.86-2.95	0.176	0.171	1242	125
2.77-2.86	0.151	0.172	1286	123
2.7-2.77	0.12	0.131	1335	125
2.63-2.7	0	0	1364	128
2.56-2.63	0	0	1408	125
2.5-2.56	0	0	1389	112

-
Processing

Software

Name	Version	Classification
SHARP		phasing
REFMAC	5.2.0001	refinement
DENZO		data reduction
SCALEPACK		data scaling

Refinement

Method to determine structure: AB INITIO PHASING / Resolution: 2.5→10 Å / Cor.coef. F_o:F_c: 0.955 / Cor.coef. F_o:F_c free: 0.908 / SU B: 18.054 / SU ML: 0.216 / Cross valid method: THROUGHOUT / ESU R: 0.63 / ESU R Free: 0.319 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.26729	1161	5.1 %	RANDOM
R_work	0.19248	-	-	-
obs	0.19608	21448	98.15 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 57.306 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.68 Å²	0 Å²	0 Å²
2-	-	-0.68 Å²	0 Å²
3-	-	-	1.36 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→10 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4210	0	96	349	4655

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.022	4394
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.761	1.994	5954
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.993	5	546
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.62	24	170
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	20.273	15	756
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.223	15	20
X-RAY DIFFRACTION	r_chiral_restr	0.161	0.2	680
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	3200
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.227	0.2	2409
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.311	0.2	2997
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.193	0.2	321
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	0.306	0.2	42
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.27	0.2	11
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_mcbond_it	0.564	1.5	2783
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.97	2	4340
X-RAY DIFFRACTION	r_scbond_it	1.742	3	1860
X-RAY DIFFRACTION	r_scangle_it	2.619	4.5	1614
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Number	Type	Rms dev position (Å)	Weight position
1096	tight positional	0.05	0.05
1057	medium positional	0.54	0.5
1096	tight thermal	0.13	0.5
1057	medium thermal	0.85	2

LS refinement shell

Resolution: 2.5→2.564 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.299	80	-
R_work	0.221	1513	-
obs	-	-	97.43 %

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