3E4P

Crystal structure of malonate occupied DctB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 3W1A
Synchrotron site	BSRF
Beamline	3W1A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-11
Detector	MAR CCD 165 mm
Spacegroup name	P 1 21 1
Unit cell lengths	57.980, 39.100, 111.540
Unit cell angles	90.00, 94.78, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.199
Rwork	0.196
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 3E4P
RMSD bond length	0.015
RMSD bond angle	1.664
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.500	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.069	0.389
Number of reflections	22061
<I/σ(I)>	12.12	2.7
Completeness [%]	97.5	94.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	289	0.2 M SODIUM MALONATE PH 6.0, 13-15% PEG 3350, 5-10 mM STRONTIUM CHLORIDE, VAPOR DIFFUSION, temperature 289K