6NNI

Structure of closed state of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with NADPH and pyrimethamine

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)	1.458590
Spacegroup name	P 21 21 21
Unit cell lengths	60.505, 71.372, 72.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.153 - 1.561
R-factor	0.1788
Rwork	0.177
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.181
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]	46.420	46.420	1.590
High resolution limit [Å]	1.560	8.550	1.560
Rmerge	0.077	0.032	1.078
Rmeas	0.080	0.034	1.144
Rpim	0.023	0.010	0.372
Total number of observations	556827
Number of reflections	45182	334	2119
<I/σ(I)>	23.7
Completeness [%]	99.8	99.4	95.8
Redundancy	12.3	10.9	8.8
CC(1/2)	1.000	0.999	0.777

Crystallization Conditions

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