3CUZ

Atomic Resolution Structures of Escherichia coli and Bacillis anthracis Malate Synthase A: Comparison with Isoform G and Implications for Structure Based Drug Design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.90
Spacegroup name	P 1 21 1
Unit cell lengths	52.077, 73.888, 71.739
Unit cell angles	90.00, 98.03, 90.00

Refinement procedure

Resolution	25.610 - 1.040
R-factor	0.15336
Rwork	0.153
R-free	0.16593
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	E. coli malate synthase A
RMSD bond length	0.006
RMSD bond angle	1.074
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.080
High resolution limit [Å]	1.040	1.040
Number of reflections	228574
Completeness [%]	89.5	50.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1M Tris pH 7.5, 0.2M calcium acetate, 22%PEG 8K. Prior to collection crystal incubated in similar solution with magnesium acetate instead of calcium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 298K