6PRB

S. aureus dihydrofolate reductase co-crystallized with cyclopropyl-dimethyoxydihydropthalazine inhibitor and NADP(H)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-20
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	79.090, 79.090, 105.652
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.830 - 2.000
R-factor	0.1924
Rwork	0.187
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m08
RMSD bond length	0.014
RMSD bond angle	1.763
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.900	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.084	0.482
Number of reflections	13803	675
<I/σ(I)>	37.2
Completeness [%]	96.9
Redundancy	14.4
CC(1/2)	0.999	0.973

Crystallization Conditions

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