7XBZ

Crystal structure of Staphylococcus aureus ClpP in complex with R-ZG197

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	2022-01-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	93.903, 125.646, 145.230
Unit cell angles	90.00, 93.72, 90.00

Refinement procedure

Resolution	30.000 - 2.150
R-factor	0.1976
Rwork	0.196
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qwd
RMSD bond length	0.011
RMSD bond angle	1.474
Data reduction software	autoPROC
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.115	0.096	0.285
Rmeas	0.131	0.108	0.338
Rpim	0.060	0.048	0.177
Total number of observations	618283
Number of reflections	171564	17824	16553
<I/σ(I)>	5.7
Completeness [%]	94.4	96.7	91.6
Redundancy	3.6	4.5	2.9
CC(1/2)		0.986	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.2M Sodium chloride, 0.1M Sodium acetate trihydrate pH 4.6, 30% v/v (+/-)-2-Methyl-2,4-pentanediol