4KD7

Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-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
Collection date	2012-06-29
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97916
Spacegroup name	C 2 2 21
Unit cell lengths	105.258, 105.249, 144.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.280 - 2.715
R-factor	0.1766
Rwork	0.174
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w3a
RMSD bond length	0.005
RMSD bond angle	0.901
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.280	2.760
High resolution limit [Å]	2.715	2.715
Number of reflections	21954
Completeness [%]	99.6	99.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1M Tris-HCl, 0.2-0.3M Lithium sulfate, 25-32%(w/v) PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K