8SWA

Crystal structure of the human S-adenosylmethionine synthetase 1 in complex with SAM and PPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	61.698, 100.421, 122.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.861 - 1.999
R-factor	0.1472
Rwork	0.143
R-free	0.19380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2obv
RMSD bond length	0.007
RMSD bond angle	0.933
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	1.999	5.430	2.000
Rmerge	0.206	0.064	0.801
Rmeas	0.214	0.067	0.838
Rpim	0.057	0.018	0.242
Number of reflections	26118	1418	1313
<I/σ(I)>	6.3
Completeness [%]	100.0	100	100
Redundancy	14.1	13.7	11.5
CC(1/2)		0.996	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	human N16-MAT1A protein (6 mg/mL), 1 mM MgCl2, 5 mM KCl, 1 mM adenylyl-imidodiphosphate (AMP-PNP) and 1 mM L-Methionine was mixed with 60 to 75% 2-methyl-2,4-pentadiol (MPD) diluted with 100 mM HEPES pH 7-8 (Hampton) in 2:1 or 1:1 volume ratio