4M6L

Crystal structure of human dihydrofolate reductase (DHFR) bound to NADP+ and 5,10-dideazatetrahydrofolic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-29
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 63 2 2
Unit cell lengths	67.781, 67.781, 160.408
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.369 - 1.700
R-factor	0.1944
Rwork	0.192
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m6j
RMSD bond length	0.007
RMSD bond angle	1.248
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.730
High resolution limit [Å]	1.700	1.700
Number of reflections	24905
<I/σ(I)>	25.4	2.2
Completeness [%]	99.9	99.3
Redundancy	18.3	18.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	277	2.2 M ammonium sulfate, 100 mM sodium citrate, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K