4JV3

Crystal structure of beta-ketoacyl synthase from Brucella melitensis in complex with platencin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	78.160, 84.480, 74.020
Unit cell angles	90.00, 120.81, 90.00

Refinement procedure

Resolution	42.280 - 1.700
R-factor	0.1438
Rwork	0.142
R-free	0.16890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lrf
RMSD bond length	0.013
RMSD bond angle	1.354
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.033	0.023	0.187
Number of reflections	44869	536	3278
<I/σ(I)>	47.79	123.44	7.52
Completeness [%]	98.5	98	96.8
Redundancy	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	MD PACT screen, H2: 20% PEG 3350, 100mM BisTrisPropane pH 8.5, 200mM Na-bromide; tray 233841 f11, BrabA.00113.a at 23 mg/ml, 2.5mM platencin, VAPOR DIFFUSION, SITTING DROP, temperature 290K