5SD3

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1088

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	2017-07-20
Detector	RAYONIX MX-300
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	29.560, 67.430, 72.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.073 - 1.300
R-factor	0.1517
Rwork	0.151
R-free	0.16310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.330
High resolution limit [Å]	1.300	5.810	1.300
Rmerge	0.062	0.043	0.394
Rmeas	0.067	0.047	0.448
Total number of observations	236777
Number of reflections	35541	470	2172
<I/σ(I)>	17.03	33.46	3.07
Completeness [%]	98.0	98.5	82.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	PACT C7 (292926c7): 200mM Sodium chloride, 100mM HEPES pH7, 20% PEG6000, 10mg/mL, cryo 20% EG, puck kpw8-8