6JOF

Crystal structure of TrmD from Mycobacterium tuberculosis in complex with active-site inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-09
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	C 1 2 1
Unit cell lengths	73.070, 51.380, 57.950
Unit cell angles	90.00, 90.19, 90.00

Refinement procedure

Resolution	42.030 - 2.200
R-factor	0.22
Rwork	0.218
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zhj
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.030	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.048	0.170
Rmeas	0.065	0.229
Number of reflections	10831	917
<I/σ(I)>	18.9	6.7
Completeness [%]	97.9	94.8
Redundancy	4.1
CC(1/2)	0.998	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	100 mM Bis-Tris at pH 6.5, 20% (w/v) PEG3350, 0.1 M ammonium acetate, the crystal was soaked with 1mM inhibitor.