6N80

S. aureus ClpP bound to anti-4a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-21
Detector	MARRESEARCH
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	94.332, 126.115, 145.461
Unit cell angles	90.00, 93.80, 90.00

Refinement procedure

Resolution	43.241 - 1.960
R-factor	0.1726
Rwork	0.171
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.990
High resolution limit [Å]	1.960	5.320	1.960
Rmerge	0.158	0.133	0.809
Rmeas	0.176	0.148	0.959
Rpim	0.076	0.063	0.503
Total number of observations	1165384
Number of reflections	245159	12566	10920
<I/σ(I)>	10
Completeness [%]	99.0	99.5	88.7
Redundancy	4.8	5.1	3.1
CC(1/2)		0.970	0.355

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.5	291.15	0.1 M NaOAc pH 4.5, 18-35% MPD, and 0.02 M CaCl2