5ISP

Staphylococcus aureus F98Y Dihydrofolate Reductase mutant complexed with beta-NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1106)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	79.129, 79.129, 107.405
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.850 - 1.840
R-factor	0.1818
Rwork	0.180
R-free	0.20960
RMSD bond length	0.008
RMSD bond angle	1.251
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	28.850
High resolution limit [Å]	1.840
Number of reflections	17979
<I/σ(I)>	48.4
Completeness [%]	99.9
Redundancy	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1M MES pH 6.0, 0.2M Sodium Acetate, 13% PEG 10,000, 20% gamma-butyrolactone and 14.25 mg/mL