6QON

Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 17 (2H-1,3-Benzoxazine-2,4(3H)-dione)

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	74.020, 78.919, 86.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.332 - 1.810
R-factor	0.1763
Rwork	0.174
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.009
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]	86.840	86.840	1.910
High resolution limit [Å]	1.810	5.720	1.810
Rmerge	0.074	0.043	0.899
Rmeas	0.079	0.046	0.964
Rpim	0.029	0.018	0.345
Total number of observations	356747
Number of reflections	47076	1643	6771
<I/σ(I)>	16.6
Completeness [%]	100.0	99.8	100
Redundancy	7.6	6.4	7.7
CC(1/2)	0.999	0.998	0.758

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