5SCQ

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-614

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	Rotating Copper Anode
Source details	FRE+ Superbright
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-28
Detector	Saturn 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	29.280, 66.880, 77.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.483 - 1.650
R-factor	0.1557
Rwork	0.152
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2271)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.057	0.029	0.459
Rmeas	0.060	0.030	0.526
Total number of observations	234112
Number of reflections	18741	249	1176
<I/σ(I)>	29.4	87.51	2.77
Completeness [%]	98.7	98.8	85.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	Wizard 3/4 D11 (267569d11): 30% PEG5000 MME, 200mM Ammonium sulfate, 100mM MES/Sodium hydroxide pH6.5, 3.5mM EBSI5522, protein concentration 40.69mg/mL, cryo 10% EG, puck uhg3-3