5SCR

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-735

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	Rotating Copper Anode
Source details	FRE+ Superbright
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-13
Detector	Saturn 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	29.910, 67.480, 78.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.977 - 1.950
R-factor	0.1708
Rwork	0.168
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.947
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.099	0.040	0.373
Rmeas	0.104	0.042	0.415
Total number of observations	123939
Number of reflections	12061	168	803
<I/σ(I)>	17.77	44.81	4.2
Completeness [%]	98.9	98.8	88.8
CC(1/2)	0.999	0.999	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	Wizard 3/4 B6: 20% PEG 6000, 100mM Citric acid/ NaOH pH4.0, 100mM LiCl; r9978 at 39.8mg/mL w/ 3.75mM EBSI5524 amd 10mM NADP, tray 266660b6; puck kqt0-14; cryo 25% eg