7L1A

Human Methionine Adenosyltransferase 2A bound to Methylthioadenosine and inhibitor, di-imido triphosphate (PNPNP)

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	2020-11-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	I 2 2 2
Unit cell lengths	68.113, 94.148, 117.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.920 - 1.250
R-factor	0.124
Rwork	0.123
R-free	0.14100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a1i
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]	18.920	18.920	1.270
High resolution limit [Å]	1.250	6.850	1.250
Rmerge	0.171	0.155	0.584
Rmeas	0.178	0.162	0.611
Rpim	0.050	0.045	0.178
Total number of observations	1272536	8269	61643
Number of reflections	103846	674	5080
<I/σ(I)>	12.2	19	5.7
Completeness [%]	99.9	95.2	100
Redundancy	12.3	12.3	12.1
CC(1/2)	0.992	0.977	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	292	0.2 M lithium citrate, 15% PEG3350