6QOI

Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 12 (2-Aminobenzothiazole)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	74.107, 79.509, 85.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.779 - 1.860
R-factor	0.1964
Rwork	0.195
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.066
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.470	85.470	1.960
High resolution limit [Å]	1.860	5.870	1.860
Rmerge	0.064	0.044	0.844
Rmeas	0.069	0.048	0.905
Rpim	0.025	0.018	0.323
Number of reflections	43331	1526	6193
<I/σ(I)>	16.9
Completeness [%]	100.0	99.7	100
Redundancy	7.5	6.5	7.7
CC(1/2)	0.999	0.998	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.08M Sodium cacodylate pH 6.5 -7.0, 1-2 M Ammonium sulphate