4X9O

Beta-ketoacyl-ACP synthase III -2 (FabH2) (C113A) from Vibrio Cholerae soaked with octanoyl-CoA: conformational changes without clearly bound substrate

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	2013-11-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	60.705, 84.246, 134.883
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.000 - 2.300
R-factor	0.197
Rwork	0.195
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wzu
RMSD bond length	0.012
RMSD bond angle	1.432
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.007)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.000	28.000	2.340
High resolution limit [Å]	2.300	6.220	2.300
Rmerge	0.094	0.045	0.701
Rmeas	0.107	0.051	0.796
Rpim	0.049	0.024	0.369
Total number of observations	133064
Number of reflections	30415
<I/σ(I)>	8
Completeness [%]	96.4	91.3	97.2
Redundancy	4.4	4.2	4.3
CC(1/2)		0.997	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289	0.18M Sodium malonate pH 7.0,22% (w/v) PEG 3350