1FI4

THE X-RAY CRYSTAL STRUCTURE OF MEVALONATE 5-DIPHOSPHATE DECARBOXYLASE AT 2.3 ANGSTROM RESOLUTION.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	1999-10-13
Detector	BRANDEIS - B4
Spacegroup name	P 21 21 2
Unit cell lengths	78.796, 126.402, 47.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.000 * - 2.270
R-factor	0.239 *
Rwork	0.239
R-free	0.26800
RMSD bond length	0.008
RMSD bond angle	1.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SnB
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.000 *	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.030 *	0.227
Number of reflections	40942
<I/σ(I)>	25
Completeness [%]	99.1 *	90.3 *
Redundancy	7.3	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	100 mM Tris-HCl pH 8.5, 15% PEG 4K, 1M NaCl, 5% glycerol, 5% ethylene glycol, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris-HCl	100 (mM)
2	1	reservoir	PEG4000	15 (%(w/v))
3	1	reservoir		1 (M)
4	1	reservoir	ethylene glycol	5 (%(v/v))