3SR5

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	79.173, 79.173, 107.235
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.140 - 1.680
R-factor	0.1961
Rwork	0.195
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.432
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.17)
Phasing software	PHASER (1.3.2)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.566	17.923	1.770
High resolution limit [Å]	1.680	5.310	1.680
Rmerge	0.048	0.039	0.298
Total number of observations		7236	28183
Number of reflections	22628
<I/σ(I)>	33.8	15.1	2.5
Completeness [%]	97.4	92.3	85.3
Redundancy	11.6	9.3	10

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