3SA1

Bacuills anthracis Dihydrofolate Reductase bound propargyl-linked TMP analog, UCP1021

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-12-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 42
Unit cell lengths	78.094, 78.094, 67.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.630 - 2.500
R-factor	0.2304
Rwork	0.229
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e0b
RMSD bond length	0.010
RMSD bond angle	1.337
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.8.8L)
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.630	2.570
High resolution limit [Å]	2.500	2.500
Rmerge	0.138	0.383
Number of reflections	13990
<I/σ(I)>	5.2	2.4
Completeness [%]	99.3	98.6
Redundancy	3.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	initial crystal hits were grown in 27.5% (w/v) PEG 10,000, 0.1 M MES, pH 6.50, at an equal ratio of protein to crystallization solution. Microseeding was used to obtain isolated crystals in 10% (w/v) PEG 10,000 and 0.1 MES, pH 6.50 at a protein concentration of 5 mg/mL, VAPOR DIFFUSION, HANGING DROP, temperature 298K