6NNH

Structure of Closed state of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and cycloguanil

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	60.319, 71.245, 72.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.638 - 1.523
R-factor	0.171
Rwork	0.170
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nnd
Data reduction software	XDS
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.300	46.300	1.550
High resolution limit [Å]	1.520	8.340	1.520
Rmerge	0.103	0.087	0.896
Rmeas	0.107	0.093	0.982
Rpim	0.031	0.033	0.389
Total number of observations	557948
Number of reflections	47946	357	2053
<I/σ(I)>	19.8
Completeness [%]	99.1	99.2	86.7
Redundancy	11.6	7.3	6
CC(1/2)	0.999	0.987	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	1.8 M Ammonium sulphate, 10 mM CoCl2, 100 mM MES