5SDA

Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-774

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-15
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 43 21 2
Unit cell lengths	74.300, 74.300, 143.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.341 - 2.450
R-factor	0.1652
Rwork	0.161
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.011
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2481)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.088	0.032	0.472
Rmeas	0.094	0.035	0.503
Total number of observations	121264
Number of reflections	15383	205	1119
<I/σ(I)>	19.59	44.55	4.35
Completeness [%]	99.4	94	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG2 E5 (273949e5): 200mM Lithium sulfate, 100mM Sodium acetate:acetic acid pH4.5, 30% (w/v) PEG8000; prot conc 26mg/mL, cryo 20% EG, puck ogi6-2