5IST

Staphylococcus aureus Dihydrofolate Reductase complexed with beta-NADPH, cyclic alpha-NADPH anomer 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	79.067, 79.067, 108.419
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.960 - 1.723
R-factor	0.1872
Rwork	0.185
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0q
RMSD bond length	0.007
RMSD bond angle	1.872
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	31.960
High resolution limit [Å]	1.720
Number of reflections	21572
<I/σ(I)>	36
Completeness [%]	99.0
Redundancy	9.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.75	277	0.1 M MES pH 5.75, 0.3M sodium acetate, 17% PEG 10,000 and 20% gamma-butyrolactone