3P0Z

Crystal structure of 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei with cytidine and FOL955, 4-(1H-imidazol)-1-yl)phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-31
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	117.550, 67.630, 59.770
Unit cell angles	90.00, 95.99, 90.00

Refinement procedure

Resolution	19.830 - 1.950
R-factor	0.15425
Rwork	0.152
R-free	0.19102
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.548
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	8.720	2.000
High resolution limit [Å]	1.950	6.170	1.950
Rmerge	0.056	0.022	0.426
Number of reflections	33803
<I/σ(I)>	17.91	56.7	2.1
Completeness [%]	99.1	99.2	97.5

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, 5 mM ZnCl2. Crystals soaked in 25 mM cytidine and FOLMSR in same buffer for 3 weeks., pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K