3ESJ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2003-02-01
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9756
Spacegroup name	I 21 3
Unit cell lengths	144.498, 144.498, 144.498
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.690 - 2.700
R-factor	0.186
Rwork	0.184
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gx1
RMSD bond length	0.013
RMSD bond angle	1.551
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]	29.495	29.500	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge	0.099	0.062	0.274
Total number of observations		5448	29711
Number of reflections	13946
<I/σ(I)>	5.995	9.5	2.7
Completeness [%]	99.9	97.8	100
Redundancy	14.5	11.7	14.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	2M ammonium formate, HEPES, 5% butanediol, pH 7.5, vapor diffusion, hanging drop, temperature 298K