6NNE

Crystal structure of Dihydrofolate reductase from Mycobacterium tuberculosis in complex with diaverdine

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	61.663, 72.175, 72.381
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.351 - 1.595
R-factor	0.1794
Rwork	0.177
R-free	0.21880
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	Inner shell	Outer shell
Low resolution limit [Å]	46.940	46.940	1.620
High resolution limit [Å]	1.590	8.590	1.590
Rmerge	0.108	0.086	0.943
Rmeas	0.113	0.090	0.988
Rpim	0.032	0.027	0.292
Total number of observations	515905
Number of reflections	43721	341	2138
<I/σ(I)>	12.9
Completeness [%]	99.8	99.4	96.2
Redundancy	11.8	10.9	11
CC(1/2)	0.997	0.995	0.801

Crystallization Conditions

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