1SZQ

Crystal Structure of 2-methylcitrate dehydratase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2003-06-27
Detector	MARRESEARCH
Wavelength(s)	0.978
Spacegroup name	P 65
Unit cell lengths	97.579, 97.579, 219.750
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.204
Rwork	0.204
R-free	0.24700
Structure solution method	SAD
Starting model (for MR)	Experimental electron density
RMSD bond length	0.007
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.800
High resolution limit [Å]	2.700	2.700
Number of reflections	63304
<I/σ(I)>	11.7	2.2
Completeness [%]	99.6	99.6
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.75	291	31% PEG4k, 0.1M Tris pH7.75, 0.2M Sodium Acetate, VAPOR DIFFUSION, HANGING DROP, temperature 291K