5SCT

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-783

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	FR-E+ Superbright
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-21
Detector	Saturn 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	29.190, 67.170, 72.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.257 - 1.550
R-factor	0.1566
Rwork	0.155
R-free	0.18070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.503
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2196)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.060	0.045	0.385
Rmeas	0.062	0.046	0.421
Total number of observations	300836
Number of reflections	21159	291	1460
<I/σ(I)>	27.62	64.88	4.48
Completeness [%]	98.8	100	93.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MORPHEUS D12: 12.5% PEG1000, 12.5% PEG3350, 12.5% MPD, 20mM each alcohol (1,6-hexanediol, 1-butanol, (RS)-1,2- propanediol, 2-propanol, 1,4-butanediol, 1,2-propanediol), 100mM bicine/Trizma base pH8.5