6QOD

Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 7 (2-Amino-6-fluorobenzothiazole)

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	74.143, 78.379, 86.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.305 - 1.852
R-factor	0.1858
Rwork	0.184
R-free	0.21160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.014
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]	86.540	86.540	1.950
High resolution limit [Å]	1.850	5.860	1.850
Rmerge	0.080	0.043	0.974
Rmeas	0.086	0.046	1.046
Rpim	0.031	0.018	0.378
Total number of observations	329136
Number of reflections	43636	1537	6276
<I/σ(I)>	15.8
Completeness [%]	99.9	99.8	99.9
Redundancy	7.5	6.5	7.6
CC(1/2)	0.999	0.998	0.702

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