8JM6

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 (catalytic 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	2020-06-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97854
Spacegroup name	P 21 21 21
Unit cell lengths	49.596, 90.682, 130.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.400 - 1.910
R-factor	0.1491
Rwork	0.147
R-free	0.18367
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.725
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.189	0.116	0.977
Rmeas	0.196	0.121	1.017
Rpim	0.054	0.034	0.282
Total number of observations	598873
Number of reflections	45993	2517	2269
<I/σ(I)>	3.4
Completeness [%]	100.0	99.9	100
Redundancy	13	12.4	12.7
CC(1/2)	0.993	0.992	0.880

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