5HF2

Staphylococcus aureus Dihydrofolate Reductase complexed with cyclized alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1175)

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	2015-07-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5417
Spacegroup name	P 61 2 2
Unit cell lengths	79.022, 79.022, 108.247
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.166 - 1.810
R-factor	0.2025
Rwork	0.199
R-free	0.23220
RMSD bond length	0.009
RMSD bond angle	1.810
Data reduction software	d*TREK
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.170	1.870
High resolution limit [Å]	1.810	1.810
Rmerge	0.110	0.644
Number of reflections	18798
<I/σ(I)>	11.7	2.3
Completeness [%]	99.9	99.9
Redundancy	12.32	12.03

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	277	0.1M MES pH 5.0, 0.1M Sodium acetate, 17% PEG 10,000 and 1% gamma-butyrolactone