1T0A

Crystal Structure of 2C-Methyl-D-Erythritol-2,4-cyclodiphosphate Synthase from Shewanella Oneidensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	CCD
Collection date	2003-07-17
Detector	BRUKER SMART 6000
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	117.088, 117.088, 108.937
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.800 - 1.600
R-factor	0.17526
Rwork	0.174
R-free	0.19307
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gx1
RMSD bond length	0.014
RMSD bond angle	1.603
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.650	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.081	0.500
Number of reflections	99854
<I/σ(I)>	55.7	5.9
Completeness [%]		100
Redundancy	14.5	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	295	formate, glycerol, TRIS, sodium chloride, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K
1	VAPOR DIFFUSION, HANGING DROP	7.8	295	formate, glycerol, TRIS, sodium chloride, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K
1	VAPOR DIFFUSION, HANGING DROP	7.8	295	formate, glycerol, TRIS, sodium chloride, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K