3SJ7

Structure of beta-ketoacetyl-CoA reductase (FabG) from Staphylococcus aureus complex with NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-06-06
Detector	RIGAKU RAXIS IV++
Spacegroup name	H 3 2
Unit cell lengths	126.484, 126.484, 176.954
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	93.138 - 2.500
R-factor	0.18084
Rwork	0.177
R-free	0.25346
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.696
Data scaling software	SCALA (3.3.15)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.138	19.851	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge		0.016	0.792
Number of reflections	18945
<I/σ(I)>	27	39.6	1
Completeness [%]	99.5	93.9	99.2
Redundancy	11	10.3	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M sodium HEPES, pH 7.5, 0.2 M magnesium chloride hexahydrate, 40% v/v PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 298K