3SRW

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	Mar345
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	79.287, 79.287, 107.354
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.380 - 1.700
R-factor	0.1939
Rwork	0.192
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.459
Data reduction software	MOSFLM (3.2.17)
Data scaling software	SCALA (3.2.17)
Phasing software	PHASER (2.1.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.680	25.950	1.790
High resolution limit [Å]	1.700	5.360	1.690
Rmerge	0.047	0.044	0.157
Total number of observations		6690	27496
Number of reflections	22396
<I/σ(I)>	36.6	13.5	4.3
Completeness [%]	98.3	90.1	91.8
Redundancy	10.4	8.9	9.2

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