3F0E

Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-07
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	116.765, 68.456, 60.882
Unit cell angles	90.00, 96.71, 90.00

Refinement procedure

Resolution	50.000 - 2.050
R-factor	0.207
Rwork	0.205
R-free	0.24600
Structure solution method	pdb entry 3F0D
RMSD bond length	0.007
RMSD bond angle	0.984
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0053)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.410	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.075	0.221
Number of reflections	28805
<I/σ(I)>	18.3	4.4
Completeness [%]	95.8	79.6
Redundancy	3.7	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	289	JCSG+ screen condition a5, 20% PEG 3350, 0.2 M magnesium formate, 34.4 mg/mL protein, 0.4/0.4 uL drops, crystal ID 200155a5, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 289K