7RXV

Human Methionine Adenosyltransferase 2A bound to Methylthioadenosine, Malonate (MLA) and MgF3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	67.981, 94.122, 117.315
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.860 - 1.070
R-factor	0.13
Rwork	0.130
R-free	0.13870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l1a
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19rc5_4047)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.860	19.860	1.090
High resolution limit [Å]	1.070	5.860	1.070
Rmerge	0.058	0.043	0.570
Rmeas	0.061	0.045	0.635
Rpim	0.017	0.013	0.272
Total number of observations	1748608	13687	22006
Number of reflections	153643	1085	4283
<I/σ(I)>	21.4	51.2	2.9
Completeness [%]	93.2	97.3	52.9
Redundancy	11.4	12.6	5.1
CC(1/2)	0.999	0.998	0.822

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	292	4% Tacsimate (1.83 M malonic acid, 0.25 M ammonium citrate tribasic, 0.12 M succinic acid, 0.3 M DL-malic acid, 0.4 M sodium acetate trihydrate, 0.5 M sodium formate, and 0.16 M ammonium tartrate dibasic) and 12% PEG-3350