3Q8H

Crystal structure of 2c-methyl-d-erythritol 2,4-cyclodiphosphate synthase from burkholderia pseudomallei in complex with cytidine derivative EBSI01028

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-31
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	117.690, 67.760, 60.020
Unit cell angles	90.00, 96.02, 90.00

Refinement procedure

Resolution	19.900 - 1.750
R-factor	0.1564
Rwork	0.155
R-free	0.18410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ke1
RMSD bond length	0.014
RMSD bond angle	1.884
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.900		1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.025	0.018	0.176
Number of reflections	46878	523	3247
<I/σ(I)>	27.83	85.7	4.3
Completeness [%]	98.8	92.6	92.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	27 mg/mL protein in 20% PEG 4000, 100 mM Tris, 200 mM NaCl. Crystals soaked in same conditions with 20 mM ligand and 5 mM ZnCl2 for 3 weeks. , pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K