4DFE

Crystal structure of 3-oxoacyl-[acyl-carrier-protein] synthase III from Burkholderia xenovorans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9774
Spacegroup name	P 1
Unit cell lengths	57.990, 67.030, 89.200
Unit cell angles	113.72, 89.98, 100.25

Refinement procedure

Resolution	50.000 - 2.350
R-factor	0.229
Rwork	0.227
R-free	0.27500
Structure solution method	MR, MR
Starting model (for MR)	1hn9
RMSD bond length	0.013
RMSD bond angle	1.294
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.410
High resolution limit [Å]	2.350	10.510	2.350
Rmerge	0.087	0.025	0.502
Number of reflections	49242	558	3645
<I/σ(I)>	11.9	39.8	2.5
Completeness [%]	97.8	97.7	97.5
Redundancy	3.3		3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	Internal tracking number 228627G11. Crystallant (Wizard III/IV G11): 20% PEG 6000, 0.1 M Hepes pH 7.0, 200 mM NaCl. Protein: BuxeA.00171.c.A1 PW33645 at 35 mg/ml in a buffer consisting of 25 mM HEPES pH 7.0, 300-500 mM NaCl, 2 mM DTT, 0.025% sodium azide, 5% glycerol. Cryoprotection was achieved by supplementing the reservoir solution with 20% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 290K