6QOE

Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 8 (3-[(2-thienylthio)methyl]benzoic acid)

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	74.596, 79.739, 86.758
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.709 - 3.060
R-factor	0.1929
Rwork	0.188
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.303
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.710	58.710	3.220
High resolution limit [Å]	3.060	9.670	3.060
Rmerge	0.159	0.037	0.788
Rmeas	0.171	0.040	0.841
Rpim	0.060	0.014	0.291
Number of reflections	10264	384	1462
<I/σ(I)>	12.4
Completeness [%]	99.8	99.8	100
Redundancy	7.7	7.1	8.1
CC(1/2)	0.997	0.999	0.892

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