3F0G

Co-crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase with CMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-24
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	157.662, 69.760, 116.671
Unit cell angles	90.00, 130.04, 90.00

Refinement procedure

Resolution	50.000 - 2.080
R-factor	0.216
Rwork	0.213
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0d
RMSD bond length	0.007
RMSD bond angle	0.977
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0053)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.440	2.150
High resolution limit [Å]	2.080	2.080
Rmerge	0.049	0.139
Number of reflections	49247
<I/σ(I)>	27.111	6.7
Completeness [%]	84.4	89.6
Redundancy	3.4	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	Crystal ID 200617a7, 34.4 mg/mL protein, VAPOR DIFFUSION, SITTING DROP, temperature 289K