3JW3

Crystal structure of Bacillus anthracis (F96I) dihydrofolate reductase complexed with NADPH and Trimethoprim

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	77.2
Detector technology	CCD
Collection date	2009-01-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.080900
Spacegroup name	P 42
Unit cell lengths	75.427, 75.427, 67.462
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.850 - 2.570
R-factor	0.22092
Rwork	0.219
R-free	0.26189
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eob
RMSD bond length	0.010
RMSD bond angle	1.371
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.850	2.640
High resolution limit [Å]	2.570	2.570
Rmerge	0.110	0.407
Number of reflections	11538
<I/σ(I)>	22.1	3.2
Completeness [%]	99.7	96.23
Redundancy	7	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.75	298	Initially grown in 25% PEG 10000, 0.1 M MES. Macroseeding in 10% PEG 10000, 0.1 M MES. Trimethoprim soaked into seeds, pH 6.75, VAPOR DIFFUSION, HANGING DROP, temperature 298K