6QO4

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

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	74.487, 78.902, 86.272
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.224 - 1.780
R-factor	0.1816
Rwork	0.180
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nvr
RMSD bond length	0.007
RMSD bond angle	1.072
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]	78.900	78.900	1.870
High resolution limit [Å]	1.780	5.620	1.780
Rmerge	0.061	0.043	0.881
Rmeas	0.066	0.047	0.944
Rpim	0.024	0.017	0.334
Number of reflections	49667	1741	7177
<I/σ(I)>	17.6
Completeness [%]	100.0	100	100
Redundancy	7.6	6.6	7.7
CC(1/2)	0.999	0.998	0.776

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