6ND2

Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[2-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1063)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	78.878, 78.878, 107.908
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.439 - 2.243
R-factor	0.1896
Rwork	0.185
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0q
RMSD bond length	0.012
RMSD bond angle	1.746
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.240	2.240
Rmerge	0.148	0.623
Number of reflections	9714
<I/σ(I)>	16.06	1.7
Completeness [%]	96.8
Redundancy	15.8	11.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	273	0.1M MES, pH 5.0, 0.1M Sodium Acetate, 13% PEG 10K, 20% gamma-butrylactone