6PR7

S. aureus dihydrofolate reductase co-crystallized with benzyl-dihydropthalazine inhibitor and NADP(H)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-04-04
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	79.050, 79.050, 107.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.157 - 2.010
R-factor	0.1925
Rwork	0.191
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m08
RMSD bond length	0.008
RMSD bond angle	1.269
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.200	2.080
High resolution limit [Å]	2.010	2.010
Rmerge	0.063	0.282
Number of reflections	13814	1360
<I/σ(I)>	16.4
Completeness [%]	99.8
Redundancy	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	20% PEG6000, 0.1M MES, 0.15 Na Acetate