5SCY

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1198

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	2017-02-16
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	29.580, 67.290, 72.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.645 - 1.400
R-factor	0.1498
Rwork	0.148
R-free	0.17060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.918
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		1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.050	0.021	0.531
Rmeas	0.057	0.025	0.623
Total number of observations	118547
Number of reflections	28978	386	1950
<I/σ(I)>	17.74	44.42	2.32
Completeness [%]	99.0	95.8	93

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	JCSG+ E1 (284863e1): 1000 mM Sodium citrate dibasic trihydrate, 100mM Sodium cacodylate, 10mg/mL, cryo 20% EG, puck gtu5-7