4NBR

Crystal Structure of 3-oxoacyl-[acyl-carrier protein] reductase from Brucella melitensis ATCC 23457

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	.97857
Spacegroup name	I 2 2 2
Unit cell lengths	71.760, 76.620, 87.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.350
R-factor	0.102
Rwork	0.100
R-free	0.13320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sj7
RMSD bond length	0.011
RMSD bond angle	1.473
Data scaling software	XSCALE
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.054	0.034	0.452
Number of reflections	53190	656	3873
<I/σ(I)>	19.27	45.99	2.91
Completeness [%]	99.9	96.6	99.9
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	JCSG+(e1): 1M Sodium Citrate Tribasic, 0.1M Sodium Cacodylate/HCl, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K