8EF8

Staphylococcus aureus ClpP Y63W in complex with compound 3471

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	2017-02-11
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	93.916, 125.126, 143.700
Unit cell angles	90.00, 95.13, 90.00

Refinement procedure

Resolution	49.730 - 2.170
R-factor	0.2032
Rwork	0.202
R-free	0.22780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sta
RMSD bond length	0.010
RMSD bond angle	1.523
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.210
High resolution limit [Å]	2.170	5.890	2.170
Rmerge	0.121	0.080	0.613
Rmeas	0.136	0.089	0.720
Rpim	0.062	0.039	0.368
Total number of observations	676079
Number of reflections	163105	8734	7515
<I/σ(I)>	9.9
Completeness [%]	95.1	99.7	88.5
Redundancy	4.1	5.2	3.5
CC(1/2)		0.994	0.607

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