4OR7

Klebsiella pneumoniae dihydrofolate reductase complexed with NADPH and 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4r
Wavelength(s)	0.9789
Spacegroup name	P 32 2 1
Unit cell lengths	61.161, 61.161, 105.426
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.360 - 1.760
R-factor	0.2134
Rwork	0.210
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.101
Data reduction software	HKL-2000
Data scaling software	d*TREK
Phasing software	PHASER (for MR)
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.360	1.790
High resolution limit [Å]	1.760	1.760
Number of reflections	25725
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	100 mM cacodylate, 125 mM sodium acetate, 25% (w/v) PEG 8000, 11 mM calcium chloride, 11 mM bentaine hydrochloride, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 277K