4KMS

Crystal structure of Acetoacetyl-CoA reductase from Rickettsia felis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12709
Spacegroup name	P 21 21 2
Unit cell lengths	77.110, 99.700, 73.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.950 - 2.000
R-factor	0.1751
Rwork	0.173
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ezl
RMSD bond length	0.015
RMSD bond angle	1.296
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.042	0.015	0.523
Number of reflections	38871	454	2820
<I/σ(I)>	25.78	75.81	3.37
Completeness [%]	99.8	87.5	100
Redundancy	4.83

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	23 mg/mL RifeA.00170.a.B1.PS01660, MCSG1 screen condition G1: 10% PEG8000, 8% ethylene glycol, 100 mM HEPES/NaOH, pH 7.5, Tray 241460g1, VAPOR DIFFUSION, SITTING DROP, temperature 290K