5HF0

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	79.098, 79.098, 107.931
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.646 - 2.245
R-factor	0.1703
Rwork	0.168
R-free	0.21670
RMSD bond length	0.008
RMSD bond angle	1.912
Data reduction software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.650	2.280
High resolution limit [Å]	2.240	2.240
Rmerge		0.144
Number of reflections	10059
<I/σ(I)>	68.5
Completeness [%]	100.0	99.9
Redundancy	14	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	0.1 M MES, pH 5.5, 0.2M Sodium Acetate, 17% PEG 10,000 and 1% gamma-butyrolactone