6QOS

Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 22 (Ethyl 1H-pyrazole-4-carboxylate)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	74.913, 81.357, 84.754
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.692 - 2.052
R-factor	0.1934
Rwork	0.191
R-free	0.22890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.033
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]	84.750	84.750	2.160
High resolution limit [Å]	2.050	6.490	2.050
Rmerge	0.067	0.047	0.674
Rmeas	0.072	0.050	0.723
Rpim	0.026	0.018	0.258
Total number of observations	253228
Number of reflections	33098	1176	4742
<I/σ(I)>	15.6
Completeness [%]	99.9	99.9	100
Redundancy	7.7	7.6	7.7
CC(1/2)	0.999	0.998	0.890

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