7WID

Crystal structure of Staphylococcus aureus ClpP in complex with ZG180

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	94.178, 126.385, 145.449
Unit cell angles	90.00, 94.09, 90.00

Refinement procedure

Resolution	30.000 - 1.900
R-factor	0.1972
Rwork	0.197
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sta
RMSD bond length	0.010
RMSD bond angle	1.637
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.113	0.080	0.791
Rmeas	0.122	0.086	0.879
Rpim	0.046	0.032	0.373
Total number of observations	1787498
Number of reflections	266629	27203	24333
<I/σ(I)>	5.9
Completeness [%]	98.9	99.7	90.7
Redundancy	6.7	6.9	5.2
CC(1/2)		0.993	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	30% (v/v) 2-Methyl-2,4-Pentanediol, 100mM Sodium acetate/HCl pH 8.0, 20mM Calcium chloride