6NNC

Structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and pemetrexed

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-25
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.4
Spacegroup name	P 21 21 21
Unit cell lengths	61.346, 70.718, 72.216
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.159 - 1.800
R-factor	0.1627
Rwork	0.161
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.750	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.066	0.417
Rmeas	0.069	0.437
Rpim	0.019	0.129
Total number of observations	368144
Number of reflections	29295	1575
<I/σ(I)>	29.7
Completeness [%]	98.4	91.6
Redundancy	12.6	11
CC(1/2)	0.999	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	1.8 M ammonium sulphate, 100 mM MES, 10 mM cobalt chloride