7M1Z

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 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	150
Detector technology	CCD
Collection date	2007-04-03
Detector	RAYONIX MX-300
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	241.289, 62.557, 171.925
Unit cell angles	90.00, 133.49, 90.00

Refinement procedure

Resolution	39.540 - 2.270
R-factor	0.1979
Rwork	0.196
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r31
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.260	4.870	2.260
Rmerge	0.088	0.051	0.444
Total number of observations	440737
Number of reflections	76108	8803	5249
<I/σ(I)>	9.7
Completeness [%]	88.9	99.9	61.7
Redundancy	5.8	6.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.5 mM NADP, 150 uM HMG-CoA, 0.1M MES pH 6.7, 50 mM colcium acetate, 8% PEG 8000. Protein at 10 mg/ml