8E7P

Staphylococcus aureus ClpP in complex with compound 3421

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-22
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	94.073, 126.143, 145.475
Unit cell angles	90.00, 93.88, 90.00

Refinement procedure

Resolution	49.900 - 1.680
R-factor	0.1668
Rwork	0.166
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3stl
RMSD bond length	0.013
RMSD bond angle	1.749
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.680	4.560	1.680
Rmerge	0.080	0.050	0.494
Rmeas	0.092	0.058	0.577
Rpim	0.046	0.029	0.297
Total number of observations	1473470
Number of reflections	380426	19291	18996
<I/σ(I)>	8.4
Completeness [%]	99.9	99.5	99.9
Redundancy	3.9	3.9	3.7
CC(1/2)		0.995	0.771

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, 0.02M CaCl2