5SD4

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1218

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	29.530, 66.920, 72.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.460 - 1.250
R-factor	0.134
Rwork	0.132
R-free	0.16340
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		1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge	0.040	0.020	0.313
Rmeas	0.043	0.022	0.340
Total number of observations	279834
Number of reflections	38755	533	2567
<I/σ(I)>	27.51	64.42	5.3
Completeness [%]	95.8	97.4	85.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG4 F7 (295168f7): 200mM Magnesium chloride, 100mM MES:NaOH pH 6.5, 10mg/mL, seeded from 284871d9, cryo 20% EG, puck djl6-7