4XEC

Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1061)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.10
Spacegroup name	P 61 2 2
Unit cell lengths	78.902, 78.902, 108.118
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.880 - 2.692
R-factor	0.1641
Rwork	0.156
R-free	0.23270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0q
RMSD bond length	0.008
RMSD bond angle	1.343
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((phenix.refine: 1.9_1692))
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.880	2.960
High resolution limit [Å]	2.690	2.690
Rmerge		0.480
Number of reflections	5929
<I/σ(I)>	38.6	9
Completeness [%]	100.0	98.6
Redundancy	18.2	17.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.25	277	0.1M MES pH 6.25, 0.1M Sodium Acetate, 13% PEG 10,000, 0.5% gamma-Butrylactone