6PR6

S. aureus dihydrofolate reductase co-crystallized with para-tolyl-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	2012-06-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5402
Spacegroup name	P 61 2 2
Unit cell lengths	79.140, 79.140, 107.780
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.347 - 2.010
R-factor	0.1645
Rwork	0.163
R-free	0.19910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m08
RMSD bond length	0.009
RMSD bond angle	1.250
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]	23.350	2.080
High resolution limit [Å]	2.010	2.010
Rmerge	0.059	0.216
Number of reflections	13727	1328
<I/σ(I)>	23.5
Completeness [%]	98.8
Redundancy	11.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	20% PEG 6000, 0.1 M MES pH = 6.5, 0.15 Sodium Acetate