8JM7

Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A/S333V/P340L from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (noncatalytic conformation)

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	49.519, 90.844, 130.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.350 - 1.800
R-factor	0.15364
Rwork	0.152
R-free	0.18735
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.793
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	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.061	0.047	0.264
Rmeas	0.066	0.051	0.289
Rpim	0.026	0.020	0.116
Total number of observations	360031
Number of reflections	55484	3019	2761
<I/σ(I)>	8.3
Completeness [%]	100.0	100	100
Redundancy	6.5	6.1	6.1
CC(1/2)	0.989	0.986	0.966

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