1XPK

CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS HMG-COA SYNTHASE WITH HMG-CoA AND WITH ACETOACETYL-COA AND ACETYLATED CYSTEINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2002-11-03
Detector	RIGAKU RAXIS II
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	64.271, 84.612, 94.633
Unit cell angles	84.25, 72.52, 70.44

Refinement procedure

Resolution	35.000 - 2.000
Rwork	0.198
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1txt
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BEAST
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.028	0.016	0.132
Number of reflections	94526
<I/σ(I)>	27
Completeness [%]	78.8	94	32.2
Redundancy	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	292	ammonium sulfate, Tris, DTT, pH 7.5, VAPOR DIFFUSION, temperature 292K