5SD7

Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-735

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-17
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 43 21 2
Unit cell lengths	73.940, 73.940, 144.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.333 - 1.800
R-factor	0.1698
Rwork	0.169
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.994
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2443)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.075	0.063	0.505
Rmeas	0.081	0.070	0.544
Total number of observations	274395
Number of reflections	37963	514	2747
<I/σ(I)>	15.74	24.44	3.95
Completeness [%]	99.9	96.8	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG1 H9 (271587h9): 100mM Bis-Tris pH5.5, 25% (w/v) PEG3350, prot conc 26mg/mL, cryo 15% EG, puck yrc3-1