5SD8

Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture)

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	2016-11-05
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 43 21 2
Unit cell lengths	73.850, 73.850, 143.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.860 - 2.050
R-factor	0.163
Rwork	0.162
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.888
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (DEV_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.077	0.513
Number of reflections	25659
<I/σ(I)>	16.24	4.07
Completeness [%]	99.5	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	JCSG+ D9 (284871d9): 170mM Ammonium sulfate, 25.5% (w/v) PEG4000, 15% (v/v) glycerol, 10mg/mL, dc, puck rfh2-7