6PR8

S. aureus dihydrofoate reductase co-crystallized with 3,5-dimethylphenyl-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	2011-08-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	78.890, 78.890, 107.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.292 - 2.010
R-factor	0.1796
Rwork	0.177
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m08
RMSD bond length	0.015
RMSD bond angle	1.769
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]	23.300	2.080
High resolution limit [Å]	2.010	2.010
Rmerge	0.075	0.303
Number of reflections	13486	1301
<I/σ(I)>	16.4
Completeness [%]	97.5
Redundancy	11.5

Crystallization Conditions

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