3B6N

Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase PV003920 from Plasmodium vivax

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ DW
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-05-30
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 3
Unit cell lengths	79.661, 79.661, 79.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.840 - 2.260
R-factor	0.20664
Rwork	0.204
R-free	0.25746
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vh8
RMSD bond length	0.021
RMSD bond angle	1.835
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.260	2.260
Rmerge	0.105	0.896
Number of reflections	8156
<I/σ(I)>	8.9	1.57
Completeness [%]	100.0	99.9
Redundancy	18.3	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	293	25% PEG 3350, 0.1 M Citric acid pH 3.5, 2 mM ZnCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K