3T80

Crystal structure of 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Salmonella typhimurium bound to cytidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-16
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	200.013, 147.657, 56.919
Unit cell angles	90.00, 106.38, 90.00

Refinement procedure

Resolution	30.000 - 2.500
R-factor	0.212
Rwork	0.211
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ghz
RMSD bond length	0.013
RMSD bond angle	1.744
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.061	0.501
Number of reflections	54267
<I/σ(I)>	19.876
Completeness [%]	98.9	99.8
Redundancy	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	SATYA.00122.A.AN1 15 mg/mL, 222391E7 (10% PEG8000, 100 mM imidazole, pH 8.0, 200 mM calcium acetate, 2 mM zinc acetate, 2 mM magnesium chloride), cryosolvent (25% ethylene glycol, 2 mM zinc acetate, 2 mM magnsium chloride), VAPOR DIFFUSION, SITTING DROP, temperature 293K