6QOC

Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 6 (2-(1,3-oxazol-5-yl) aniline)

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	74.205, 78.712, 86.601
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.818 - 1.840
R-factor	0.1868
Rwork	0.185
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.047
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]	78.710	78.710	1.940
High resolution limit [Å]	1.840	5.810	1.840
Rmerge	0.052	0.036	0.813
Rmeas	0.056	0.039	0.872
Rpim	0.020	0.015	0.312
Total number of observations	339075
Number of reflections	44866	1571	6425
<I/σ(I)>	20
Completeness [%]	100.0	99.8	100
Redundancy	7.6	6.6	7.7
CC(1/2)	0.999	0.999	0.777

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