3U0F

The structure of Beta-ketoacyl synthase from Brucella melitensis bound to the fragment 7-hydroxycoumarin

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	2010-11-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	78.560, 83.250, 73.810
Unit cell angles	90.00, 121.20, 90.00

Refinement procedure

Resolution	39.275 - 1.250
R-factor	0.1226
Rwork	0.122
R-free	0.13410
Structure solution method	Direct phasing from previous structure
Starting model (for MR)	3lrf
RMSD bond length	0.008
RMSD bond angle	1.326
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.6.0117)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.275		1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge	0.061	0.037	0.350
Number of reflections	109758	1283	7661
<I/σ(I)>	15.27	34.4	3.63
Completeness [%]	97.8	97.6	93

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	BrabA.00113.a at 22.94 mg/ml. 0.2M Sodium malonate, 0.1M Bis tris propane pH8.5, 20% PEG3350. BrabA.00113.a.A1 PW25441, VAPOR DIFFUSION, SITTING DROP, temperature 289K