1JN1

Structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Haemophilus influenzae (HI0671)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2001-03-30
Detector	MARRESEARCH
Wavelength(s)	1.0
Spacegroup name	I 41 2 2
Unit cell lengths	112.300, 112.300, 187.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.900
Rwork	0.198
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	structure from MIR data in P6(3) space group
RMSD bond length	0.018
RMSD bond angle	2.000
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.000 *	3.030
High resolution limit [Å]	2.900	2.900
Rmerge	0.053	0.294
Total number of observations	399292 *
Number of reflections	13670
<I/σ(I)>	9.4
Completeness [%]	100.0 *	100
Redundancy	18.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	40% sat. ammonium sulfate, 0.1 MES, 15 mM CoCl2, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	1.7 (M)
2	1	reservoir	MES	0.1 (M)	pH6.5
3	1	reservoir		1 (mM)
4	1	drop	protein	15 (mg/ml)