3FL8

Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with RAB1, a TMP-dihydrophthalazine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2008-05-22
Detector	Bruker Platinum 135
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	68.178, 135.920, 168.652
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.972 - 2.288
R-factor	0.209
Rwork	0.206
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qk8
RMSD bond length	0.007
RMSD bond angle	1.051
Data reduction software	SAINT
Data scaling software	SADABS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.400
High resolution limit [Å]	2.288	2.288
Number of reflections	69571
<I/σ(I)>	16.1	4.8
Completeness [%]	97.3	96.7
Redundancy	13.7	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	298	12% PEG 3350, 0.2M CaCl2, 0.1M MES, 3% glycerol, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 298K