6QO3

Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 2 (5-Amino-3-(2-thienyl) pyrazole)

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	74.304, 79.397, 86.148
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.266 - 1.650
R-factor	0.1762
Rwork	0.174
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nvr
RMSD bond length	0.006
RMSD bond angle	1.028
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]	79.400	79.400	1.730
High resolution limit [Å]	1.650	5.200	1.650
Rmerge	0.073	0.054	0.743
Rmeas	0.079	0.058	0.797
Rpim	0.029	0.022	0.284
Total number of observations	472496
Number of reflections	62564	2177	9022
<I/σ(I)>	14.2
Completeness [%]	100.0	99.8	100
Redundancy	7.6	6.7	7.7
CC(1/2)	0.998	0.997	0.809

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