5SD6

Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-892

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	74.190, 74.190, 143.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.144 - 2.150
R-factor	0.1705
Rwork	0.167
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.946
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		2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.066	0.020	0.597
Rmeas	0.070	0.021	0.634
Total number of observations	170145
Number of reflections	22057	277	1590
<I/σ(I)>	22.11	63.53	3.19
Completeness [%]	98.0	88.2	99.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG2 E5 (273901e5): 200mM Lithium sulfate, 100mM Sodium acetate:Acetic acid pH4.5, 20% (w/v) PEG8000; prot conc 26mg/mL, cryo 20% EG, puck ogi6-6