1IV2

Structure of 2C-Methyl-D-erythritol-2,4-cyclodiphosphate Synthase (bound form CDP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44B2
Synchrotron site	SPring-8
Beamline	BL44B2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-10-20
Detector	MAR CCD 165 mm
Wavelength(s)	0.7
Spacegroup name	P 41 21 2
Unit cell lengths	106.097, 106.097, 149.112
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.550
Rwork	0.177
R-free	0.26300 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.026 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.068	0.248
Total number of observations	836026 *
Number of reflections	118031
<I/σ(I)>	7.9
Completeness [%]	95.8	78.2
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.5 *	293 *	PEG, pH 6.5, EVAPORATION, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	CDP-ME	30 (mM)
2	1	drop	protein	5.2 (mg/ml)
3	1	drop	MES	20 (mM)	pH5.5
4	1	drop		150 (mM)
5	1	drop	dithiothreitol	1 (mM)
6	1	reservoir	MES	50 (mM)	pH6.5
7	1	reservoir	magnesium acetate	100 (mM)
8	1	reservoir	PEG8000	10 (%)