6QOP

Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 19 (5-fluoroquinazolin-4-ol)

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	74.133, 78.896, 86.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.213 - 1.912
R-factor	0.1916
Rwork	0.190
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.024
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	2.020
High resolution limit [Å]	1.910	6.050	1.910
Rmerge	0.062	0.042	0.776
Rmeas	0.067	0.045	0.833
Rpim	0.025	0.017	0.298
Total number of observations	299713
Number of reflections	39857	1405	5743
<I/σ(I)>	16.3
Completeness [%]	100.0	99.7	100
Redundancy	7.5	6.4	7.7
CC(1/2)	0.999	0.999	0.811

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