3SAI

Bacuills anthracis Dihydrofolate Reductase bound to propargyl-linked TMP analog, UCP1015

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	2010-12-14
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 42
Unit cell lengths	77.880, 77.880, 67.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.560 - 2.250
R-factor	0.2111
Rwork	0.209
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e0b
RMSD bond length	0.008
RMSD bond angle	1.203
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.560	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.096	0.361
Number of reflections	19019
<I/σ(I)>	6.1	2
Completeness [%]	99.2	98.2
Redundancy	3.15	3.09

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