8JM2

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

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	2018-04-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	49.558, 91.312, 130.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.600 - 1.900
R-factor	0.16192
Rwork	0.160
R-free	0.19712
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.771
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	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.075	0.036	0.393
Rmeas	0.083	0.041	0.483
Rpim	0.037	0.017	0.272
Total number of observations	219789
Number of reflections	45525	2558	1717
<I/σ(I)>	14.3
Completeness [%]	95.3	97.9	74.2
Redundancy	4.8	5.1	2.7
CC(1/2)	0.992	0.997	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.25	291	tris-bicine, 100 mM, pH 8.25; CaCl2, 60 mM; MgCl2, 60 mM; PEG 500MME, 24%, v/v; PEG 20000, 12%, w/v