5SCO

Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-M7

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	2015-04-16
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	29.300, 67.410, 78.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.960 - 1.300
R-factor	0.1666
Rwork	0.165
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.554
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_1932)

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	0.050	0.031	0.503
Rmeas	0.055	0.035	0.608
Total number of observations	249141
Number of reflections	39019	500	2844
<I/σ(I)>	20.56	47.75	2.4
Completeness [%]	99.9	97.3	98.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	Wizard 3/4 condition G1: 0.15 M potassium bromide, 30% PEG2000 MME