7P8M

Crystal structure of L147A/I351A variant of S-adenosylmethionine synthetase from Methanocaldococcus jannaschii in complex with DMNB-SAM (4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 32 2 1
Unit cell lengths	76.490, 76.490, 280.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.854 - 1.710
R-factor	0.1916
Rwork	0.191
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7p82
RMSD bond length	0.005
RMSD bond angle	0.978
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.190	1.810
High resolution limit [Å]	1.710	1.710
Rmeas	0.150
Number of reflections	198161	31710
<I/σ(I)>	10.59	0.72
Completeness [%]	99.8	98.6
Redundancy	10.32	9.69
CC(1/2)	0.999	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293.15	0.1 M sodium acetate pH 4.6, 40% (v/v) PEG200