8T1A

Crystal Structure of S-adenosylmethionine-dependent methyltransferase UmaA from Mycobacterium tuberculosis (P32 Twin)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 32
Unit cell lengths	102.665, 102.665, 50.525
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.460 - 2.000
R-factor	0.1807
Rwork	0.172
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.443
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_4933: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.460	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.122	1.574
Rmeas	0.129	1.657
Rpim	0.041	0.515
Total number of observations	403199	30505
Number of reflections	40241	2964
<I/σ(I)>	10.2	1.7
Completeness [%]	100.0
Redundancy	10	10.3
CC(1/2)	0.996	0.438

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	JCSG+ D6: 20% (w/v) PEG 4000, 0.1M HEPES pH 8.5, 0.2 M magnesium sulfate. MytuD.00149.b.B1.PW39156 at 26 mg/mL. Plate: 13026 well D6 drop 1. Puck: PSL-0501, Cryo: 20% Glycerol + 80% Crystallant. Structure did not refine (high R-factors) in P3221 (-3m1). Refined in P32 (-3) with twin operator H, -H-K, -L.