3MQD

Crystal structure of beta-ketoacyl synthase from brucella melitensis with FOL 0758, (1-methyl-1h-indazol-3-yl) methanol

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	2010-04-02
Detector	ADSC QUANTUM Q315R
Spacegroup name	C 1 2 1
Unit cell lengths	78.070, 83.620, 73.640
Unit cell angles	90.00, 121.37, 90.00

Refinement procedure

Resolution	41.810 - 1.250
R-factor	0.113
Rwork	0.112
R-free	0.13300
Structure solution method	MR
Starting model (for MR)	native structure 3lrf
RMSD bond length	0.018
RMSD bond angle	1.693
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	4181.000	1.280
High resolution limit [Å]	1.250	1.250
Rmerge	0.091	0.404
Number of reflections	111226
<I/σ(I)>	12.07	4
Completeness [%]	99.7	99.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5	290	MD PACT SCREEN, H12: 20% PEG 3350, 100MM BISTRISPROPANE PH 8.5, 200MM NA-MALONATE; CRYSTAL SOAKED 100MM MES PH 6.5, 250MM NACL, 30% PEG 3350, 10% GLYCEROL; BRABA.00113.A AT 22.9MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K