PDB-8e71: Staphylococcus aureus ClpP in complex with compound 3471

ID or keywords:

Entry

Database: PDB / ID: 8.0E+71

Title

Staphylococcus aureus ClpP in complex with compound 3471

Components

ATP-dependent Clp protease proteolytic subunit

Keywords

CYTOSOLIC PROTEIN / ClpP

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 subsp. aureus NCTC 8325 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.57 Å

Authors

Lee, R.E. / Griffith, E.C.

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Development of a high throughput and site specific, fluorescent polarization assay to screen for activators of Caseinolytic Protease P leads to the discovery of synthetically tractable new activator class
Authors: Singh, A.C. / Zhao, Y. / Griffith, E.C. / Tangallapally, R. / Jarret, M.W. / Lee, R.E.

History

Deposition	Aug 23, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 5, 2023	Provider: repository / Type: Initial release
Revision 1.1	Oct 25, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	8e71_validation.pdf.gz	4.7 MB	Display	wwPDB validaton report
Full document	8e71_full_validation.pdf.gz	4.7 MB	Display
Data in XML	8e71_validation.xml.gz	121.6 KB	Display
Data in CIF	8e71_validation.cif.gz	168.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e7/8e71 ftp://data.pdbj.org/pub/pdb/validation_reports/e7/8e71	HTTPS FTP

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Related structure data

Related structure data	8e7pC 8ef8C 3stlS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	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

I: 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

S: ATP-dependent Clp protease proteolytic subunit

T: ATP-dependent Clp protease proteolytic subunit

hetero molecules

325 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)	94.680, 126.994, 145.851
Angle α, β, γ (deg.)	90.000, 93.970, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Beg auth comp-ID: ILE / Beg label comp-ID: ILE / Refine code: _

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

NCS ensembles :

#1: Protein	ATP-dependent Clp protease proteolytic subunit / Endopeptidase Clp Mass: 22607.686 Da / Num. of mol.: 14 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus subsp. aureus NCTC 8325 (bacteria) Strain: NCTC 8325 / PS 47 / Gene: clpP, SAOUHSC_00790 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q2G036, endopeptidase Clp
#2: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL Mass: 118.174 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#3: Chemical	ChemComp-USU / (5S,6S,9aS)-N-[(4-fluorophenyl)methyl]-6-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide Mass: 474.527 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₂₇H₂₇FN₄O₃ / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2442 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	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: 2.76 Å³/Da / Density % sol: 55.49 %
Crystal grow	Temperature: 291.15 K / Method: vapor diffusion, hanging drop / pH: 4.5 / Details: 0.1 M NaOAc pH 4.5, 18-35% MPD, 0.02M CaCl2

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 22-ID / Wavelength: 1 Å

Detector

Type: RAYONIX MX300-HS / Detector: CCD / Date: Mar 13, 2014

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 1.56→50 Å / Num. obs: 477937 / % possible obs: 99.5 % / Redundancy: 3.8 % / R_merge(I) obs: 0.104 / R_pim(I) all: 0.062 / R_rim(I) all: 0.121 / Χ²: 1.34 / Net I/σ(I): 8.8 / Num. measured all: 1802156

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
1.56-1.59	3.6	0.456	23925	0.775	0.284	0.54	0.54	100
1.59-1.62	3.6	0.401	23918	0.821	0.25	0.474	0.61	99.9
1.62-1.65	3.6	0.358	23929	0.845	0.223	0.423	0.672	99.9
1.65-1.68	3.6	0.327	23933	0.86	0.203	0.386	0.735	99.9
1.68-1.72	3.6	0.297	23865	0.879	0.185	0.351	0.794	99.9
1.72-1.76	3.6	0.268	23945	0.897	0.166	0.316	0.91	99.9
1.76-1.8	3.7	0.241	23943	0.912	0.147	0.283	1.026	99.9
1.8-1.85	3.8	0.217	23906	0.924	0.131	0.254	1.129	100
1.85-1.9	3.8	0.199	24006	0.934	0.119	0.232	1.314	100
1.9-1.97	3.8	0.187	24010	0.94	0.112	0.219	1.472	100
1.97-2.04	3.8	0.174	23955	0.945	0.104	0.203	1.645	100
2.04-2.12	3.9	0.159	23979	0.953	0.094	0.185	1.779	100
2.12-2.21	3.9	0.144	23981	0.959	0.085	0.168	1.876	100
2.21-2.33	3.9	0.13	23988	0.967	0.077	0.152	1.841	100
2.33-2.48	3.9	0.118	24051	0.974	0.069	0.137	1.754	100
2.48-2.67	3.9	0.105	24019	0.978	0.061	0.122	1.676	100
2.67-2.94	3.9	0.098	24042	0.982	0.057	0.113	1.673	100
2.94-3.36	4	0.091	24097	0.982	0.053	0.105	1.673	100
3.36-4.23	3.9	0.083	24060	0.981	0.049	0.097	1.649	99.8
4.23-50	3.7	0.082	22385	0.976	0.05	0.096	1.609	91.8

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	4.57 Å	31.52 Å
Translation	4.57 Å	31.52 Å

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
HKL-2000		data scaling
PHASER	2.8.3	phasing
PDB_EXTRACT	3.27	data extraction
HKL-2000		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3STL

3stl

Resolution: 1.57→31.54 Å / Cor.coef. F_o:F_c: 0.972 / Cor.coef. F_o:F_c free: 0.967 / WR_factor R_free: 0.1853 / WR_factor R_work: 0.1675 / FOM work R set: 0.8881 / SU B: 1.18 / SU ML: 0.041 / SU R Cruickshank DPI: 0.0619 / SU R_free: 0.0608 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.062 / ESU R Free: 0.061 / 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	0.1707	23990	5 %	RANDOM
R_work	0.1555	-	-	-
obs	0.1563	453911	99.21 %	-

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 max: 86.26 Å² / B_iso mean: 22.213 Å² / B_iso min: 11.47 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.69 Å²	0 Å²	0.25 Å²
2-	-	-0.44 Å²	-0 Å²
3-	-	-	-0.29 Å²

Refinement step

Cycle: final / Resolution: 1.57→31.54 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19502	0	618	2442	22562
B_iso mean	-	-	25.45	37.02	-
Num. residues	-	-	-	-	2559

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.013	20446
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	19930
X-RAY DIFFRACTION	r_angle_refined_deg	1.899	1.676	27688
X-RAY DIFFRACTION	r_angle_other_deg	1.561	1.607	45774
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.933	5	2537
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.692	23.72	949
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.244	15	3542
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.822	15	100
X-RAY DIFFRACTION	r_chiral_restr	0.095	0.2	2855
X-RAY DIFFRACTION	r_gen_planes_refined	0.011	0.02	22975
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4365

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	5667	0.05
1	2	B	5667	0.05
2	1	A	5660	0.04
2	2	C	5660	0.04
3	1	A	5490	0.05
3	2	D	5490	0.05
4	1	A	5668	0.03
4	2	E	5668	0.03
5	1	A	5667	0.05
5	2	F	5667	0.05
6	1	A	5688	0.04
6	2	G	5688	0.04
7	1	A	5663	0.03
7	2	I	5663	0.03
8	1	A	5656	0.05
8	2	K	5656	0.05
9	1	A	5626	0.06
9	2	L	5626	0.06
10	1	A	5672	0.04
10	2	M	5672	0.04
11	1	A	5718	0.04
11	2	N	5718	0.04
12	1	A	5728	0.04
12	2	S	5728	0.04
13	1	A	5658	0.04
13	2	T	5658	0.04
14	1	B	5686	0.05
14	2	C	5686	0.05
15	1	B	5640	0.05
15	2	D	5640	0.05
16	1	B	5680	0.05
16	2	E	5680	0.05
17	1	B	5683	0.04
17	2	F	5683	0.04
18	1	B	5694	0.05
18	2	G	5694	0.05
19	1	B	5692	0.04
19	2	I	5692	0.04
20	1	B	5679	0.05
20	2	K	5679	0.05
21	1	B	5679	0.05
21	2	L	5679	0.05
22	1	B	5693	0.05
22	2	M	5693	0.05
23	1	B	5701	0.03
23	2	N	5701	0.03
24	1	B	5687	0.05
24	2	S	5687	0.05
25	1	B	5614	0.06
25	2	T	5614	0.06
26	1	C	5601	0.05
26	2	D	5601	0.05
27	1	C	5703	0.03
27	2	E	5703	0.03
28	1	C	5642	0.05
28	2	F	5642	0.05
29	1	C	5695	0.04
29	2	G	5695	0.04
30	1	C	5683	0.03
30	2	I	5683	0.03
31	1	C	5718	0.04
31	2	K	5718	0.04
32	1	C	5632	0.06
32	2	L	5632	0.06
33	1	C	5722	0.03
33	2	M	5722	0.03
34	1	C	5683	0.03
34	2	N	5683	0.03
35	1	C	5690	0.04
35	2	S	5690	0.04
36	1	C	5618	0.05
36	2	T	5618	0.05
37	1	D	5650	0.04
37	2	E	5650	0.04
38	1	D	5616	0.04
38	2	F	5616	0.04
39	1	D	5650	0.05
39	2	G	5650	0.05
40	1	D	5641	0.04
40	2	I	5641	0.04
41	1	D	5650	0.06
41	2	K	5650	0.06
42	1	D	5664	0.05
42	2	L	5664	0.05
43	1	D	5668	0.04
43	2	M	5668	0.04
44	1	D	5637	0.05
44	2	N	5637	0.05
45	1	D	5570	0.06
45	2	S	5570	0.06
46	1	D	5589	0.05
46	2	T	5589	0.05
47	1	E	5654	0.05
47	2	F	5654	0.05
48	1	E	5706	0.04
48	2	G	5706	0.04
49	1	E	5677	0.04
49	2	I	5677	0.04
50	1	E	5709	0.04
50	2	K	5709	0.04
51	1	E	5651	0.05
51	2	L	5651	0.05
52	1	E	5735	0.03
52	2	M	5735	0.03
53	1	E	5690	0.04
53	2	N	5690	0.04
54	1	E	5706	0.04
54	2	S	5706	0.04
55	1	E	5670	0.04
55	2	T	5670	0.04
56	1	F	5655	0.05
56	2	G	5655	0.05
57	1	F	5670	0.04
57	2	I	5670	0.04
58	1	F	5641	0.05
58	2	K	5641	0.05
59	1	F	5685	0.04
59	2	L	5685	0.04
60	1	F	5656	0.05
60	2	M	5656	0.05
61	1	F	5713	0.04
61	2	N	5713	0.04
62	1	F	5704	0.05
62	2	S	5704	0.05
63	1	F	5600	0.05
63	2	T	5600	0.05
64	1	G	5744	0.04
64	2	I	5744	0.04
65	1	G	5727	0.05
65	2	K	5727	0.05
66	1	G	5679	0.06
66	2	L	5679	0.06
67	1	G	5745	0.04
67	2	M	5745	0.04
68	1	G	5744	0.04
68	2	N	5744	0.04
69	1	G	5775	0.03
69	2	S	5775	0.03
70	1	G	5693	0.05
70	2	T	5693	0.05
71	1	I	5666	0.05
71	2	K	5666	0.05
72	1	I	5632	0.06
72	2	L	5632	0.06
73	1	I	5676	0.04
73	2	M	5676	0.04
74	1	I	5696	0.03
74	2	N	5696	0.03
75	1	I	5681	0.04
75	2	S	5681	0.04
76	1	I	5622	0.05
76	2	T	5622	0.05
77	1	K	5637	0.06
77	2	L	5637	0.06
78	1	K	5735	0.04
78	2	M	5735	0.04
79	1	K	5692	0.04
79	2	N	5692	0.04
80	1	K	5676	0.05
80	2	S	5676	0.05
81	1	K	5618	0.05
81	2	T	5618	0.05
82	1	L	5685	0.06
82	2	M	5685	0.06
83	1	L	5704	0.05
83	2	N	5704	0.05
84	1	L	5709	0.06
84	2	S	5709	0.06
85	1	L	5612	0.06
85	2	T	5612	0.06
86	1	M	5690	0.04
86	2	N	5690	0.04
87	1	M	5701	0.04
87	2	S	5701	0.04
88	1	M	5656	0.05
88	2	T	5656	0.05
89	1	N	5725	0.04
89	2	S	5725	0.04
90	1	N	5645	0.05
90	2	T	5645	0.05
91	1	S	5649	0.05
91	2	T	5649	0.05

LS refinement shell

Resolution: 1.57→1.606 Å / R_factor R_free error: 0

	R_factor	Num. reflection	% reflection
R_free	0.234	1626	-
R_work	0.219	32387	-
obs	-	-	95.53 %

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