1IV1

Structure of 2C-Methyl-D-erythritol-2,4-cyclodiphosphate Synthase

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	105.828, 105.828, 148.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 * - 1.650
Rwork	0.228
R-free	0.31200 *
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	0.020 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.048	0.260
Total number of observations	935741 *
Number of reflections	97488
<I/σ(I)>	7.2
Completeness [%]	96.3	73.8
Redundancy	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8 *	293 *	used seeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5.1 (mg/ml)
2	1	drop	Tris-HCl	20 (mM)	pH8.0
3	1	drop		150 (mM)
4	1	drop	dithiothreitol	1 (mM)
5	1	reservoir	Tris-HCl	50 (mM)	pH8.5
6	1	reservoir	ammonium sulfate	1.0 (M)