4X9K

Beta-ketoacyl-acyl carrier protein synthase III-2 (FabH2)(C113A) from Vibrio cholerae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 21 21 2
Unit cell lengths	85.459, 61.521, 69.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.610
R-factor	0.153
Rwork	0.152
R-free	0.17630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wzu
RMSD bond length	0.008
RMSD bond angle	1.311
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.640
High resolution limit [Å]	1.610	4.370	1.610
Rmerge	0.068	0.040	0.376
Rmeas	0.075	0.045	0.430
Rpim	0.032	0.020	0.205
Total number of observations	237520
Number of reflections	47520
<I/σ(I)>	11.4
Completeness [%]	98.3	94.3	87.3
Redundancy	5	5	4
CC(1/2)		0.997	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289	0.2M Sodium malonate pH 7.0,20% (w/v) PEG 3350