9IFB

Crystal structure of S-adenosyl-L-homocysteine hydrolase mutant C221W from Pyrococcus furiosus in complex with inosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 42 21 2
Unit cell lengths	112.066, 112.066, 121.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.522 - 2.530
Rwork	0.155
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.740
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	112.070	2.630
High resolution limit [Å]	2.530	2.530
Rmerge	0.190
Number of reflections	26591	2958
<I/σ(I)>	10.5
Completeness [%]	99.9
Redundancy	13.5
CC(1/2)	0.990	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	comprising 26% (w/v) PEG 1500 with 100 mM MMT, pH 8.0