5W18

Staphylococcus aureus ClpP in complex with (S)-N-((2R,6S,8aS,14aS,20S,23aS)-2,6-dimethyl-5,8,14,19,23-pentaoxooctadecahydro-1H,5H,14H,19H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1]oxa[4,7,10,13]tetraazacyclohexadecin-20-yl)-3-phenyl-2-(3-phenylureido)propanamide

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	2013-06-06
Detector	MARRESEARCH
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	94.923, 126.376, 146.057
Unit cell angles	90.00, 93.42, 90.00

Refinement procedure

Resolution	50.000 - 2.440
R-factor	0.19
Rwork	0.189
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sta
RMSD bond length	0.025
RMSD bond angle	1.949
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.520
High resolution limit [Å]	2.430	5.230	2.430
Rmerge	0.068	0.036	0.212
Total number of observations	515914
Number of reflections	128084
<I/σ(I)>	13.1
Completeness [%]	99.8	99.8	99.3
Redundancy	4	4.2	3.5

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, and 0.02 M CaCl2