3EOR

Crystal structure of 2C-methyl-D-erythritol 2,4-clycodiphosphate synthase complexed with ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-10-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 21 3
Unit cell lengths	145.681, 145.681, 145.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.980 - 2.900
R-factor	0.189
Rwork	0.188
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.029
RMSD bond angle	2.329
Data reduction software	MOSFLM
Data scaling software	SCALA (3.1.20)
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.737	29.740	2.950
High resolution limit [Å]	2.801	8.850	2.800
Rmerge	0.087	0.053	0.476
Total number of observations		5563	27236
Number of reflections	12818
<I/σ(I)>	6.561	11.5	1.6
Completeness [%]	99.9	97.6	100
Redundancy	14.5	12.8	14.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.5M ammonium sulphate, tri-sodium citrate, lithium sulphate monohydrate, pH 5.6, vapor diffusion, hanging drop, temperature 298K