6QOT

Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 23 (3-Amino-5-(4-methoxyphenyl)pyrazole)

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	75.291, 78.925, 87.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.060 - 1.620
R-factor	0.1847
Rwork	0.183
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
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]	87.460	87.460	1.710
High resolution limit [Å]	1.620	5.120	1.620
Rmerge	0.037	0.024	0.746
Rmeas	0.040	0.025	0.800
Rpim	0.014	0.009	0.286
Total number of observations	521377	16419	74044
Number of reflections	67132	2327	9685
<I/σ(I)>	25.5	74.2	2.6
Completeness [%]	100.0	99.8	99.9
Redundancy	7.8	7.1	7.6
CC(1/2)	1.000	1.000	0.813

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