5ISQ

Staphylococcus aureus H30N, 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	78.985, 78.985, 108.686
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.946 - 1.900
R-factor	0.1798
Rwork	0.177
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fF0Q
RMSD bond length	0.008
RMSD bond angle	1.239
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	28.950
High resolution limit [Å]	1.900
Number of reflections	16379
<I/σ(I)>	44.6
Completeness [%]	100.0
Redundancy	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1M MES pH 6.0, 0.2M Sodium Acetate, 13% PEG 10,000, 20% gamma-butyrolactone.