3SA2

Bacuills anthracis Dihydrofolate Reductase bound propargyl-linked TMP analog, UCP1014

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	78.265, 78.265, 66.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.670 - 2.250
R-factor	0.2347
Rwork	0.234
R-free	0.25680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.244
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.8.8L)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.670	2.308
High resolution limit [Å]	2.250	2.250
Rmerge	0.103	0.353
Number of reflections	19128
<I/σ(I)>	12.6	3
Completeness [%]	98.9	99.01
Redundancy	2.9	2.84

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