5SD9

Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1096

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	74.350, 74.350, 144.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.396 - 2.100
R-factor	0.1603
Rwork	0.158
R-free	0.18420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.882
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2621)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.090	0.049	0.557
Rmeas	0.097	0.053	0.597
Total number of observations	175336
Number of reflections	24345	320	1755
<I/σ(I)>	14.24	27.83	3.28
Completeness [%]	99.8	94.7	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	MCSG2 E5 (284882e5): 1600mM Ammonium sulfate, 100mM MES pH6.5, 10% dioxane, 10mg/mL, 20% eg, puck rfh2-6