8E71

Staphylococcus aureus ClpP in complex with compound 3471

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	2014-03-13
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	94.680, 126.994, 145.851
Unit cell angles	90.00, 93.97, 90.00

Refinement procedure

Resolution	31.540 - 1.570
R-factor	0.1563
Rwork	0.155
R-free	0.17070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3stl
RMSD bond length	0.015
RMSD bond angle	1.899
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	1.590
High resolution limit [Å]	1.560	4.230	1.560
Rmerge	0.104	0.082	0.456
Rmeas	0.121	0.096	0.540
Rpim	0.062	0.050	0.284
Total number of observations	1802156
Number of reflections	477937	22385	23925
<I/σ(I)>	8.8
Completeness [%]	99.5	91.8	100
Redundancy	3.8	3.7	3.6
CC(1/2)		0.976	0.775

Crystallization Conditions

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