5SD5

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1230

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	2017-10-12
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	29.610, 66.990, 71.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.495 - 1.200
R-factor	0.1321
Rwork	0.131
R-free	0.15270
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2919)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.064	0.025	0.567
Rmeas	0.071	0.028	0.635
Total number of observations	233499
Number of reflections	45612	594	3326
<I/σ(I)>	15.37	44.42	2.87
Completeness [%]	99.8	98.3	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG4 F7 (295174f7): 200mM Magnesium chloride, 100mM MES:NaOH pH 6.5, 10mg/mL, seeded from 284871d9, cryo 20% EG, puck djl6-8