4KFJ

Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-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	87.811, 94.075, 96.294
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.893 - 1.760
R-factor	0.1986
Rwork	0.196
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c2s
RMSD bond length	0.012
RMSD bond angle	1.600
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	1.790
High resolution limit [Å]	1.760	1.760
Number of reflections	39426
Completeness [%]	98.8	97

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, 25-30% (w/v) PEG 4000, 1% (v/v) trifluoroethanol, 11mM MgCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K