8JM8

Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97892
Spacegroup name	P 21 21 21
Unit cell lengths	49.339, 90.442, 125.498
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.960 - 1.700
R-factor	0.17917
Rwork	0.177
R-free	0.21375
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.806
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.079	0.067	0.205
Rmeas	0.086	0.073	0.224
Rpim	0.034	0.029	0.090
Total number of observations	382037
Number of reflections	62650	3408	3059
<I/σ(I)>	6.3
Completeness [%]	99.8	100	99.9
Redundancy	6.1	6.1	6.1
CC(1/2)	0.979	0.962	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	tris-bicine, 100 mM, pH 8.5; CaCl2, 60 mM; MgCl2, 60 mM; PEG 500MME, 20%, v/v; PEG 20000, 10%, w/v