5SCX

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1190 (racemic mixture)

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	2016-10-13
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	29.280, 67.280, 72.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.145 - 1.300
R-factor	0.1377
Rwork	0.136
R-free	0.17520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.885
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_2499)

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	0.040	0.019	0.480
Rmeas	0.044	0.021	0.525
Total number of observations	212877
Number of reflections	35590	458	2538
<I/σ(I)>	24.75	64.35	3.55
Completeness [%]	98.9	97	96.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MCSG3 D4: 200mM NaCl, 100mM imidazole: HCl pH8, 1M potassium sodium tartrate, 10mg/mL, cryo 20% EG, puck uqr1-1