4KEB

Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-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	2012-06-12
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97016
Spacegroup name	C 2 2 21
Unit cell lengths	87.709, 93.659, 96.155
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.096 - 1.450
R-factor	0.1693
Rwork	0.167
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c2s
RMSD bond length	0.012
RMSD bond angle	1.589
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (for MR)
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.490
High resolution limit [Å]	1.450	1.450
Number of reflections	92033
Completeness [%]	99.3	100
Redundancy	8

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