4TU5

Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3S)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1062)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-08-22
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5417
Spacegroup name	P 61 2 2
Unit cell lengths	79.529, 79.529, 109.581
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.765 - 2.161
R-factor	0.199
Rwork	0.197
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0q
RMSD bond length	0.008
RMSD bond angle	1.248
Data scaling software	d*TREK
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.020	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.148	0.455
Number of reflections	11499
<I/σ(I)>	8.8	3.6
Completeness [%]	99.8	100
Redundancy	12.94	13.26

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1M MES pH 6.0, 0.1M Sodium acetate, 13% PEG 10,000, 5% gamma-Butyrlactone