5SCN

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-25

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	2015-04-16
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	30.180, 65.810, 78.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.153 - 1.450
R-factor	0.1506
Rwork	0.149
R-free	0.18050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.635
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_1932)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.054	0.030	0.566
Rmeas	0.058	0.033	0.610
Total number of observations	202432
Number of reflections	28350	373	2051
<I/σ(I)>	20.19	46.89	3.13
Completeness [%]	99.8	97.9	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG1 condition D4: 0.2 M sodium thiocyanate pH 6.90, 20% PEG3350