3SRU

S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	79.105, 79.105, 107.095
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.100 - 1.700
R-factor	0.1827
Rwork	0.182
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.442
Data reduction software	MOSFLM (3.2.17)
Data scaling software	SCALA (3.2.17)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.519	26.500	1.790
High resolution limit [Å]	1.700	5.360	1.700
Rmerge	0.044	0.040	0.142
Total number of observations		11808	45147
Number of reflections	22282
<I/σ(I)>	50.7	14.5	4.9
Completeness [%]	98.5	95.7	90.8
Redundancy	17.2	14.8	15.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	PEG 8000, Mg acetate, MPD, ADA buffer, pH 6.2, vapor diffusion, hanging drop, temperature 298K