7LXI

Crystal structure of S-adenosylmethionine-dependent methyltransferase UmaA from Mycobacterium tuberculosis in complex with SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2021-01-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	103.220, 103.220, 49.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.070 - 1.950
R-factor	0.1683
Rwork	0.165
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l9u
RMSD bond length	0.007
RMSD bond angle	0.733
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.053	0.021	0.631
Rmeas	0.056	0.023	0.699
Number of reflections	22257	286	1641
<I/σ(I)>	26.41	78.92	2.63
Completeness [%]	99.9	98.3	100
Redundancy	9.368	9.455	5.417
CC(1/2)	1.000	1.000	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	Microlytics MCSG1 screen, condition C9: 32% w/V PEG4000, 800 mM lithium chloride, 100 mM Tris base/HCl, pH 8.50: MytuD.00149.b.B1.PW38903, tray 318922c9, crystal soaked for 6 hours in reservoir with 5 mM SAH, cryoprotectant: 20% ethylene glycol + soak buffer, puck xeo4-1.