3IKF

Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei with FOL fragment 717, imidazo[2,,1-b][1,3]thiazol-6-ylmethanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-31
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	117.010, 67.650, 60.090
Unit cell angles	90.00, 96.27, 90.00

Refinement procedure

Resolution	19.490 - 2.070
R-factor	0.178
Rwork	0.175
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0e
RMSD bond length	0.012
RMSD bond angle	1.656
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.120
High resolution limit [Å]	2.070	2.070
Rmerge	0.033	0.141
Number of reflections	26980	1735
<I/σ(I)>	30.29	8.7
Completeness [%]	94.4	82.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	289	20% PEG 3350, 0.2 M Mg formate, 34.4 mg/mL protein, 20 mM FOL 717, 10 mM ZnCl2, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 289K