7M3H

Targeting Enterococcus faecalis HMG-CoA reductase with a novel non-statin inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	150
Detector technology	CCD
Collection date	2012-11-06
Detector	MAR CCD 165 mm
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	72.503, 81.126, 152.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.150 - 1.270
R-factor	0.1524
Rwork	0.152
R-free	0.16560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7miz
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.320
High resolution limit [Å]	1.270	2.740	1.270
Rmerge	0.063	0.032	0.966
Total number of observations	1238458
Number of reflections	237239	24448	23408
<I/σ(I)>	10.2
Completeness [%]	99.9	99.4	99.7
Redundancy	5.2	5.3	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	25% PEG 4000, 0.17 M sodium acetate, 0.085 M Tris-HCl at pH 8.5, 2% glycerol