3FBA

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	2004-04-01
Detector	ADSC Q210 2D
Wavelength(s)	0.9756
Spacegroup name	I 21 3
Unit cell lengths	144.127, 144.127, 144.127
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.720 - 3.100
R-factor	0.187
Rwork	0.186
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gx1
RMSD bond length	0.013
RMSD bond angle	1.612
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]	29.420	29.420	3.270
High resolution limit [Å]	3.100	9.800	3.100
Rmerge	0.101	0.065	0.326
Total number of observations		3079	16442
Number of reflections	9178
<I/σ(I)>	6.188	8.5	2.3
Completeness [%]	99.9	96.6	100
Redundancy	12.2	9.9	12.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.2M potassium sodium tartate tetrahydrate, tri-sodium citrate dihydrate, pH5.6, 2.0M ammonium sulphate, vapor diffusion, hanging drop, temperature 298K