PDB-5c90: Staphylococcus aureus ClpP mutant - Y63A

ID or keywords:

Entry

Database: PDB / ID: 5c90

Title

Staphylococcus aureus ClpP mutant - Y63A

Components

ATP-dependent Clp protease proteolytic subunit

Keywords

HYDROLASE / Clp protease / proteolysis

Function / homology

Function and homology information

endopeptidase Clp / endopeptidase Clp complex / ATP-dependent peptidase activity / protein quality control for misfolded or incompletely synthesized proteins / ATPase binding / serine-type endopeptidase activity / cytoplasm
Similarity search - Function

Biological species

Staphylococcus aureus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

Ye, F. / Liu, H. / Zhang, J. / Gan, J. / Yang, C.-G.

Citation

Journal: Acs Chem.Biol. / Year: 2016
Title: Characterization of Gain-of-Function Mutant Provides New Insights into ClpP Structure
Authors: Ni, T. / Ye, F. / Liu, X. / Zhang, J. / Liu, H. / Li, J. / Zhang, Y. / Sun, Y. / Wang, M. / Luo, C. / Jiang, H. / Lan, L. / Gan, J. / Zhang, A. / Zhou, H. / Yang, C.-G.

History

Deposition	Jun 26, 2015	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	May 25, 2016	Provider: repository / Type: Initial release
Revision 1.1	Jul 27, 2016	Group: Database references
Revision 1.2	Nov 8, 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 / pdbx_struct_oper_list / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation / _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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Validation report

Summary document	5c90_validation.pdf.gz	560.6 KB	Display	wwPDB validaton report
Full document	5c90_full_validation.pdf.gz	606.2 KB	Display
Data in XML	5c90_validation.xml.gz	108.6 KB	Display
Data in CIF	5c90_validation.cif.gz	152.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c9/5c90 ftp://data.pdbj.org/pub/pdb/validation_reports/c9/5c90	HTTPS FTP

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Related structure data

Related structure data	3staS S: Starting model for refinement
Similar structure data	3v5i-1 5dzk-1 2fzs-d 3p2l-1 4ryf-d 3v5e-d 5dzk-2 3v5i-2 5e0s-2 5e0s-1 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

Deposited unit

A: ATP-dependent Clp protease proteolytic subunit

B: ATP-dependent Clp protease proteolytic subunit

C: ATP-dependent Clp protease proteolytic subunit

D: ATP-dependent Clp protease proteolytic subunit

E: ATP-dependent Clp protease proteolytic subunit

F: ATP-dependent Clp protease proteolytic subunit

G: ATP-dependent Clp protease proteolytic subunit

H: ATP-dependent Clp protease proteolytic subunit

I: ATP-dependent Clp protease proteolytic subunit

J: ATP-dependent Clp protease proteolytic subunit

K: ATP-dependent Clp protease proteolytic subunit

L: ATP-dependent Clp protease proteolytic subunit

M: ATP-dependent Clp protease proteolytic subunit

N: ATP-dependent Clp protease proteolytic subunit

hetero molecules

302 kDa, 14 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)	94.359, 126.237, 145.647
Angle α, β, γ (deg.)	90.00, 93.74, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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	PRO	PRO	PRO	PRO	A	A	5 - 192	5 - 192
2	1	PRO	PRO	PRO	PRO	B	B	5 - 192	5 - 192
1	2	PRO	PRO	VAL	VAL	A	A	5 - 191	5 - 191
2	2	PRO	PRO	VAL	VAL	C	C	5 - 191	5 - 191
1	3	ILE	ILE	VAL	VAL	A	A	8 - 191	8 - 191
2	3	ALA	ALA	VAL	VAL	D	D	17 - 191	17 - 191
1	4	PRO	PRO	VAL	VAL	A	A	5 - 191	5 - 191
2	4	PRO	PRO	VAL	VAL	E	E	5 - 191	5 - 191
1	5	PRO	PRO	PRO	PRO	A	A	5 - 192	5 - 192
2	5	PRO	PRO	PRO	PRO	F	F	5 - 192	5 - 192
1	6	PRO	PRO	VAL	VAL	A	A	5 - 191	5 - 191
2	6	PRO	PRO	VAL	VAL	G	G	5 - 191	5 - 191
1	7	PRO	PRO	PRO	PRO	A	A	5 - 192	5 - 192
2	7	PRO	PRO	PRO	PRO	H	H	5 - 192	5 - 192
1	8	PRO	PRO	PRO	PRO	A	A	5 - 192	5 - 192
2	8	PRO	PRO	PRO	PRO	I	I	5 - 192	5 - 192
1	9	PRO	PRO	VAL	VAL	A	A	5 - 191	5 - 191
2	9	PRO	PRO	VAL	VAL	J	J	5 - 191	5 - 191
1	10	PRO	PRO	PRO	PRO	A	A	5 - 192	5 - 192
2	10	PRO	PRO	PRO	PRO	K	K	5 - 192	5 - 192
1	11	PRO	PRO	VAL	VAL	A	A	5 - 191	5 - 191
2	11	PRO	PRO	VAL	VAL	L	L	5 - 191	5 - 191
1	12	PRO	PRO	VAL	VAL	A	A	5 - 191	5 - 191
2	12	PRO	PRO	VAL	VAL	M	M	5 - 191	5 - 191
1	13	PRO	PRO	VAL	VAL	A	A	5 - 191	5 - 191
2	13	PRO	PRO	VAL	VAL	N	N	5 - 191	5 - 191
1	14	LEU	LEU	PRO	PRO	B	B	3 - 192	3 - 192
2	14	LEU	LEU	PRO	PRO	C	C	3 - 192	3 - 192
1	15	LEU	LEU	VAL	VAL	B	B	3 - 191	3 - 191
2	15	LEU	LEU	VAL	VAL	D	D	3 - 191	3 - 191
1	16	LEU	LEU	GLU	GLU	B	B	3 - 193	3 - 193
2	16	LEU	LEU	GLU	GLU	E	E	3 - 193	3 - 193
1	17	LEU	LEU	GLU	GLU	B	B	3 - 193	3 - 193
2	17	LEU	LEU	GLU	GLU	F	F	3 - 193	3 - 193
1	18	ILE	ILE	VAL	VAL	B	B	4 - 191	4 - 191
2	18	ILE	ILE	VAL	VAL	G	G	4 - 191	4 - 191
1	19	ILE	ILE	VAL	VAL	B	B	8 - 191	8 - 191
2	19	ILE	ILE	VAL	VAL	H	H	4 - 191	4 - 191
1	20	ILE	ILE	VAL	VAL	B	B	8 - 191	8 - 191
2	20	ILE	ILE	VAL	VAL	I	I	4 - 191	4 - 191
1	21	ILE	ILE	VAL	VAL	B	B	4 - 191	4 - 191
2	21	ILE	ILE	VAL	VAL	J	J	4 - 191	4 - 191
1	22	LEU	LEU	GLU	GLU	B	B	3 - 193	3 - 193
2	22	LEU	LEU	GLU	GLU	K	K	3 - 193	3 - 193
1	23	LEU	LEU	PRO	PRO	B	B	3 - 192	3 - 192
2	23	LEU	LEU	PRO	PRO	L	L	3 - 192	3 - 192
1	24	ILE	ILE	PRO	PRO	B	B	8 - 192	8 - 192
2	24	ILE	ILE	PRO	PRO	M	M	4 - 192	4 - 192
1	25	ILE	ILE	GLU	GLU	B	B	4 - 193	4 - 193
2	25	ILE	ILE	GLU	GLU	N	N	4 - 193	4 - 193
1	26	LEU	LEU	PRO	PRO	C	C	3 - 192	3 - 192
2	26	LEU	LEU	PRO	PRO	D	D	3 - 192	3 - 192
1	27	LEU	LEU	PRO	PRO	C	C	3 - 192	3 - 192
2	27	LEU	LEU	PRO	PRO	E	E	3 - 192	3 - 192
1	28	LEU	LEU	PRO	PRO	C	C	3 - 192	3 - 192
2	28	LEU	LEU	PRO	PRO	F	F	3 - 192	3 - 192
1	29	ILE	ILE	VAL	VAL	C	C	4 - 191	4 - 191
2	29	ILE	ILE	VAL	VAL	G	G	4 - 191	4 - 191
1	30	ILE	ILE	PRO	PRO	C	C	4 - 192	4 - 192
2	30	ILE	ILE	PRO	PRO	H	H	4 - 192	4 - 192
1	31	ILE	ILE	PRO	PRO	C	C	4 - 192	4 - 192
2	31	ILE	ILE	PRO	PRO	I	I	4 - 192	4 - 192
1	32	ILE	ILE	PRO	PRO	C	C	4 - 192	4 - 192
2	32	ILE	ILE	PRO	PRO	J	J	4 - 192	4 - 192
1	33	LEU	LEU	PRO	PRO	C	C	3 - 192	3 - 192
2	33	LEU	LEU	PRO	PRO	K	K	3 - 192	3 - 192
1	34	LEU	LEU	PRO	PRO	C	C	3 - 192	3 - 192
2	34	LEU	LEU	PRO	PRO	L	L	3 - 192	3 - 192
1	35	ILE	ILE	PRO	PRO	C	C	4 - 192	4 - 192
2	35	ILE	ILE	PRO	PRO	M	M	4 - 192	4 - 192
1	36	ILE	ILE	VAL	VAL	C	C	4 - 191	4 - 191
2	36	ILE	ILE	VAL	VAL	N	N	4 - 191	4 - 191
1	37	LEU	LEU	PRO	PRO	D	D	3 - 192	3 - 192
2	37	LEU	LEU	PRO	PRO	E	E	3 - 192	3 - 192
1	38	LEU	LEU	VAL	VAL	D	D	3 - 191	3 - 191
2	38	LEU	LEU	VAL	VAL	F	F	3 - 191	3 - 191
1	39	PRO	PRO	PRO	PRO	D	D	5 - 192	5 - 192
2	39	THR	THR	PRO	PRO	G	G	10 - 192	10 - 192
1	40	ILE	ILE	VAL	VAL	D	D	4 - 191	4 - 191
2	40	ILE	ILE	VAL	VAL	H	H	4 - 191	4 - 191
1	41	ILE	ILE	VAL	VAL	D	D	4 - 191	4 - 191
2	41	ILE	ILE	VAL	VAL	I	I	4 - 191	4 - 191
1	42	LEU	LEU	VAL	VAL	D	D	3 - 191	3 - 191
2	42	VAL	VAL	VAL	VAL	J	J	7 - 191	7 - 191
1	43	LEU	LEU	VAL	VAL	D	D	3 - 191	3 - 191
2	43	LEU	LEU	VAL	VAL	K	K	3 - 191	3 - 191
1	44	LEU	LEU	PRO	PRO	D	D	3 - 192	3 - 192
2	44	LEU	LEU	PRO	PRO	L	L	3 - 192	3 - 192
1	45	ILE	ILE	VAL	VAL	D	D	4 - 191	4 - 191
2	45	ILE	ILE	VAL	VAL	M	M	4 - 191	4 - 191
1	46	ILE	ILE	VAL	VAL	D	D	4 - 191	4 - 191
2	46	ILE	ILE	VAL	VAL	N	N	4 - 191	4 - 191
1	47	LEU	LEU	GLU	GLU	E	E	3 - 193	3 - 193
2	47	LEU	LEU	GLU	GLU	F	F	3 - 193	3 - 193
1	48	ILE	ILE	PRO	PRO	E	E	4 - 192	4 - 192
2	48	ILE	ILE	PRO	PRO	G	G	4 - 192	4 - 192
1	49	ILE	ILE	PRO	PRO	E	E	4 - 192	4 - 192
2	49	ILE	ILE	PRO	PRO	H	H	4 - 192	4 - 192
1	50	ILE	ILE	PRO	PRO	E	E	4 - 192	4 - 192
2	50	ILE	ILE	PRO	PRO	I	I	4 - 192	4 - 192
1	51	ILE	ILE	VAL	VAL	E	E	4 - 191	4 - 191
2	51	ILE	ILE	VAL	VAL	J	J	4 - 191	4 - 191
1	52	LEU	LEU	GLU	GLU	E	E	3 - 193	3 - 193
2	52	LEU	LEU	GLU	GLU	K	K	3 - 193	3 - 193
1	53	LEU	LEU	GLU	GLU	E	E	3 - 193	3 - 193
2	53	LEU	LEU	GLU	GLU	L	L	3 - 193	3 - 193
1	54	ILE	ILE	GLU	GLU	E	E	4 - 193	4 - 193
2	54	ILE	ILE	GLU	GLU	M	M	4 - 193	4 - 193
1	55	ILE	ILE	GLU	GLU	E	E	4 - 193	4 - 193
2	55	ILE	ILE	GLU	GLU	N	N	4 - 193	4 - 193
1	56	ILE	ILE	PRO	PRO	F	F	4 - 192	4 - 192
2	56	ILE	ILE	PRO	PRO	G	G	4 - 192	4 - 192
1	57	ILE	ILE	PRO	PRO	F	F	4 - 192	4 - 192
2	57	ILE	ILE	PRO	PRO	H	H	4 - 192	4 - 192
1	58	ILE	ILE	PRO	PRO	F	F	4 - 192	4 - 192
2	58	ILE	ILE	PRO	PRO	I	I	4 - 192	4 - 192
1	59	ILE	ILE	VAL	VAL	F	F	4 - 191	4 - 191
2	59	ILE	ILE	VAL	VAL	J	J	4 - 191	4 - 191
1	60	LEU	LEU	GLU	GLU	F	F	3 - 193	3 - 193
2	60	LEU	LEU	GLU	GLU	K	K	3 - 193	3 - 193
1	61	LEU	LEU	GLU	GLU	F	F	3 - 193	3 - 193
2	61	LEU	LEU	GLU	GLU	L	L	3 - 193	3 - 193
1	62	ILE	ILE	PRO	PRO	F	F	4 - 192	4 - 192
2	62	ILE	ILE	PRO	PRO	M	M	4 - 192	4 - 192
1	63	ILE	ILE	GLU	GLU	F	F	4 - 193	4 - 193
2	63	ILE	ILE	GLU	GLU	N	N	4 - 193	4 - 193
1	64	THR	THR	VAL	VAL	G	G	10 - 191	10 - 191
2	64	PRO	PRO	VAL	VAL	H	H	5 - 191	5 - 191
1	65	THR	THR	VAL	VAL	G	G	10 - 191	10 - 191
2	65	PRO	PRO	VAL	VAL	I	I	5 - 191	5 - 191
1	66	ILE	ILE	PRO	PRO	G	G	4 - 192	4 - 192
2	66	ILE	ILE	PRO	PRO	J	J	4 - 192	4 - 192
1	67	ILE	ILE	PRO	PRO	G	G	4 - 192	4 - 192
2	67	ILE	ILE	PRO	PRO	K	K	4 - 192	4 - 192
1	68	ILE	ILE	VAL	VAL	G	G	4 - 191	4 - 191
2	68	ILE	ILE	VAL	VAL	L	L	4 - 191	4 - 191
1	69	THR	THR	VAL	VAL	G	G	10 - 191	10 - 191
2	69	PRO	PRO	VAL	VAL	M	M	5 - 191	5 - 191
1	70	ILE	ILE	VAL	VAL	G	G	4 - 191	4 - 191
2	70	ILE	ILE	VAL	VAL	N	N	4 - 191	4 - 191
1	71	ILE	ILE	PRO	PRO	H	H	4 - 192	4 - 192
2	71	ILE	ILE	PRO	PRO	I	I	4 - 192	4 - 192
1	72	ILE	ILE	VAL	VAL	H	H	4 - 191	4 - 191
2	72	ILE	ILE	VAL	VAL	J	J	8 - 191	8 - 191
1	73	ILE	ILE	PRO	PRO	H	H	4 - 192	4 - 192
2	73	ILE	ILE	PRO	PRO	K	K	4 - 192	4 - 192
1	74	ILE	ILE	VAL	VAL	H	H	4 - 191	4 - 191
2	74	ILE	ILE	VAL	VAL	L	L	4 - 191	4 - 191
1	75	ILE	ILE	VAL	VAL	H	H	4 - 191	4 - 191
2	75	ILE	ILE	VAL	VAL	M	M	4 - 191	4 - 191
1	76	ILE	ILE	PRO	PRO	H	H	4 - 192	4 - 192
2	76	ILE	ILE	PRO	PRO	N	N	4 - 192	4 - 192
1	77	ILE	ILE	VAL	VAL	I	I	4 - 191	4 - 191
2	77	ILE	ILE	VAL	VAL	J	J	8 - 191	8 - 191
1	78	ILE	ILE	PRO	PRO	I	I	4 - 192	4 - 192
2	78	ILE	ILE	PRO	PRO	K	K	4 - 192	4 - 192
1	79	ILE	ILE	VAL	VAL	I	I	4 - 191	4 - 191
2	79	ILE	ILE	VAL	VAL	L	L	4 - 191	4 - 191
1	80	ILE	ILE	VAL	VAL	I	I	4 - 191	4 - 191
2	80	ILE	ILE	VAL	VAL	M	M	4 - 191	4 - 191
1	81	ILE	ILE	PRO	PRO	I	I	4 - 192	4 - 192
2	81	ILE	ILE	PRO	PRO	N	N	4 - 192	4 - 192
1	82	ILE	ILE	VAL	VAL	J	J	4 - 191	4 - 191
2	82	ILE	ILE	VAL	VAL	K	K	4 - 191	4 - 191
1	83	ILE	ILE	PRO	PRO	J	J	4 - 192	4 - 192
2	83	ILE	ILE	PRO	PRO	L	L	4 - 192	4 - 192
1	84	ILE	ILE	VAL	VAL	J	J	8 - 191	8 - 191
2	84	ILE	ILE	VAL	VAL	M	M	4 - 191	4 - 191
1	85	ILE	ILE	PRO	PRO	J	J	4 - 192	4 - 192
2	85	ILE	ILE	PRO	PRO	N	N	4 - 192	4 - 192
1	86	LEU	LEU	GLU	GLU	K	K	3 - 193	3 - 193
2	86	LEU	LEU	GLU	GLU	L	L	3 - 193	3 - 193
1	87	ILE	ILE	PRO	PRO	K	K	4 - 192	4 - 192
2	87	ILE	ILE	PRO	PRO	M	M	4 - 192	4 - 192
1	88	ILE	ILE	GLU	GLU	K	K	4 - 193	4 - 193
2	88	ILE	ILE	GLU	GLU	N	N	4 - 193	4 - 193
1	89	ILE	ILE	GLU	GLU	L	L	4 - 193	4 - 193
2	89	ILE	ILE	GLU	GLU	M	M	4 - 193	4 - 193
1	90	ILE	ILE	PRO	PRO	L	L	4 - 192	4 - 192
2	90	ILE	ILE	PRO	PRO	N	N	4 - 192	4 - 192
1	91	ILE	ILE	GLU	GLU	M	M	4 - 193	4 - 193
2	91	ILE	ILE	GLU	GLU	N	N	4 - 193	4 - 193

NCS ensembles :

#1: Protein	ATP-dependent Clp protease proteolytic subunit / Endopeptidase Clp Mass: 21444.434 Da / Num. of mol.: 14 / Mutation: Y63A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Strain: NCTC 8325 / Gene: clpP, SAOUHSC_00790 Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria) Strain (production host): BL21-Gold(DE3)pLysS AG / References: UniProt: Q2G036, endopeptidase Clp
#2: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL Mass: 118.174 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1766 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 3.09 Å³/Da / Density % sol: 60.16 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 30% MPD, 100mM sodium acetate (pH 5.5), 20mM calcium chloride

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.9735 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Mar 1, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9735 Å / Relative weight: 1
Reflection	Resolution: 1.75→50 Å / Num. obs: 340047 / % possible obs: 99.6 % / Redundancy: 3.4 % / Net I/σ(I): 16.6
Reflection shell	Resolution: 1.75→1.81 Å / Redundancy: 3.3 % / Mean I/σ(I) obs: 3.8 / Num. measured obs: 112177 / Num. unique all: 33993 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.7.0029	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3STA

3sta

Resolution: 1.75→30 Å / Cor.coef. F_o:F_c: 0.958 / Cor.coef. F_o:F_c free: 0.952 / SU B: 1.929 / SU ML: 0.062 / Cross valid method: THROUGHOUT / ESU R: 0.101 / ESU R Free: 0.094 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20164	17178	5.1 %	RANDOM
R_work	0.18229	-	-	-
obs	0.18312	322791	99.43 %	-

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: 27.289 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.23 Å²	-0 Å²	-0.16 Å²
2-	-	0.07 Å²	-0 Å²
3-	-	-	-1.28 Å²

Refinement step

Cycle: LAST / Resolution: 1.75→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19646	0	112	1766	21524

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.019	20307
X-RAY DIFFRACTION	r_bond_other_d	0.009	0.02	20192
X-RAY DIFFRACTION	r_angle_refined_deg	1.466	1.981	27499
X-RAY DIFFRACTION	r_angle_other_deg	1.618	3	46500
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.407	5	2641
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.627	25.598	895
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.456	15	3757
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.964	15	106
X-RAY DIFFRACTION	r_chiral_restr	0.086	0.2	3246
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	22998
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	4260
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_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
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	11056	0.07
1	2	B	11056	0.07
2	1	A	10913	0.07
2	2	C	10913	0.07
3	1	A	10812	0.06
3	2	D	10812	0.06
4	1	A	11072	0.06
4	2	E	11072	0.06
5	1	A	10950	0.07
5	2	F	10950	0.07
6	1	A	10886	0.08
6	2	G	10886	0.08
7	1	A	11021	0.07
7	2	H	11021	0.07
8	1	A	11091	0.06
8	2	I	11091	0.06
9	1	A	10876	0.08
9	2	J	10876	0.08
10	1	A	10969	0.07
10	2	K	10969	0.07
11	1	A	10925	0.07
11	2	L	10925	0.07
12	1	A	10922	0.07
12	2	M	10922	0.07
13	1	A	10965	0.08
13	2	N	10965	0.08
14	1	B	11436	0.07
14	2	C	11436	0.07
15	1	B	11240	0.06
15	2	D	11240	0.06
16	1	B	11470	0.07
16	2	E	11470	0.07
17	1	B	11576	0.07
17	2	F	11576	0.07
18	1	B	11527	0.07
18	2	G	11527	0.07
19	1	B	11229	0.05
19	2	H	11229	0.05
20	1	B	11163	0.05
20	2	I	11163	0.05
21	1	B	11395	0.08
21	2	J	11395	0.08
22	1	B	11679	0.06
22	2	K	11679	0.06
23	1	B	11186	0.09
23	2	L	11186	0.09
24	1	B	11203	0.06
24	2	M	11203	0.06
25	1	B	11321	0.07
25	2	N	11321	0.07
26	1	C	11203	0.08
26	2	D	11203	0.08
27	1	C	11304	0.08
27	2	E	11304	0.08
28	1	C	11283	0.08
28	2	F	11283	0.08
29	1	C	11179	0.08
29	2	G	11179	0.08
30	1	C	11327	0.06
30	2	H	11327	0.06
31	1	C	11312	0.06
31	2	I	11312	0.06
32	1	C	11330	0.07
32	2	J	11330	0.07
33	1	C	11331	0.08
33	2	K	11331	0.08
34	1	C	11280	0.08
34	2	L	11280	0.08
35	1	C	11249	0.07
35	2	M	11249	0.07
36	1	C	11216	0.07
36	2	N	11216	0.07
37	1	D	11183	0.07
37	2	E	11183	0.07
38	1	D	11278	0.05
38	2	F	11278	0.05
39	1	D	10959	0.07
39	2	G	10959	0.07
40	1	D	11148	0.06
40	2	H	11148	0.06
41	1	D	11082	0.07
41	2	I	11082	0.07
42	1	D	11078	0.07
42	2	J	11078	0.07
43	1	D	11203	0.07
43	2	K	11203	0.07
44	1	D	11155	0.08
44	2	L	11155	0.08
45	1	D	11144	0.06
45	2	M	11144	0.06
46	1	D	10953	0.08
46	2	N	10953	0.08
47	1	E	11424	0.08
47	2	F	11424	0.08
48	1	E	11310	0.08
48	2	G	11310	0.08
49	1	E	11183	0.07
49	2	H	11183	0.07
50	1	E	11260	0.06
50	2	I	11260	0.06
51	1	E	11277	0.08
51	2	J	11277	0.08
52	1	E	11429	0.08
52	2	K	11429	0.08
53	1	E	11334	0.08
53	2	L	11334	0.08
54	1	E	11149	0.08
54	2	M	11149	0.08
55	1	E	11189	0.08
55	2	N	11189	0.08
56	1	F	11344	0.08
56	2	G	11344	0.08
57	1	F	11163	0.06
57	2	H	11163	0.06
58	1	F	11092	0.06
58	2	I	11092	0.06
59	1	F	11315	0.07
59	2	J	11315	0.07
60	1	F	11545	0.07
60	2	K	11545	0.07
61	1	F	11061	0.08
61	2	L	11061	0.08
62	1	F	11179	0.06
62	2	M	11179	0.06
63	1	F	11127	0.07
63	2	N	11127	0.07
64	1	G	10986	0.07
64	2	H	10986	0.07
65	1	G	10981	0.06
65	2	I	10981	0.06
66	1	G	11405	0.08
66	2	J	11405	0.08
67	1	G	11475	0.08
67	2	K	11475	0.08
68	1	G	11002	0.09
68	2	L	11002	0.09
69	1	G	10939	0.08
69	2	M	10939	0.08
70	1	G	11141	0.08
70	2	N	11141	0.08
71	1	H	11271	0.05
71	2	I	11271	0.05
72	1	H	10887	0.07
72	2	J	10887	0.07
73	1	H	11177	0.06
73	2	K	11177	0.06
74	1	H	10908	0.08
74	2	L	10908	0.08
75	1	H	11248	0.05
75	2	M	11248	0.05
76	1	H	11141	0.07
76	2	N	11141	0.07
77	1	I	10858	0.07
77	2	J	10858	0.07
78	1	I	11061	0.06
78	2	K	11061	0.06
79	1	I	10897	0.08
79	2	L	10897	0.08
80	1	I	11130	0.06
80	2	M	11130	0.06
81	1	I	11203	0.06
81	2	N	11203	0.06
82	1	J	11318	0.08
82	2	K	11318	0.08
83	1	J	11005	0.09
83	2	L	11005	0.09
84	1	J	10917	0.07
84	2	M	10917	0.07
85	1	J	11112	0.07
85	2	N	11112	0.07
86	1	K	11055	0.09
86	2	L	11055	0.09
87	1	K	11134	0.07
87	2	M	11134	0.07
88	1	K	11075	0.08
88	2	N	11075	0.08
89	1	L	10977	0.09
89	2	M	10977	0.09
90	1	L	10947	0.09
90	2	N	10947	0.09
91	1	M	11237	0.08
91	2	N	11237	0.08

LS refinement shell

Resolution: 1.75→1.795 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.273	1210	-
R_work	0.252	23471	-
obs	-	-	98.34 %

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