7MCJ

Crystal Structure of S-adenosylmethionine-dependent methyltransferase UmaA from Mycobacterium tuberculosis in complex with compound 8918

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-11
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 32
Unit cell lengths	100.850, 100.850, 49.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.190 - 1.800
R-factor	0.1901
Rwork	0.189
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo structure PDB entry 7L9U
RMSD bond length	0.006
RMSD bond angle	0.737
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19 dev 4175)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.054	0.041	0.563
Rmeas	0.061	0.047	0.648
Number of reflections	52394	578	3862
<I/σ(I)>	15.85	28.59	2.23
Completeness [%]	100.0	98.3	99.9
Redundancy	4.66	4.343	4.124
CC(1/2)	0.998	0.995	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	287	Optimization condition based on Anatrace/Calibre MCSG1 screen, condition C9: 33% (w/V) PEG 4000, 800mM lithium chloride, 100mM Tris Base/ HCl pH 8.0: MytuD.00149.b.B1.PW38903 at 35mg/ml + 5mM compound 8918: tray 319823 a10, cryo: 20% EG + 5mM compound: puck hyq3-8