8JM1

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

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	2018-04-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	49.711, 91.485, 131.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.910 - 2.310
R-factor	0.1649
Rwork	0.163
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.024	0.023	0.031
Rmeas	0.028	0.027	0.036
Rpim	0.013	0.013	0.018
Total number of observations	101970
Number of reflections	25370	1232	1269
<I/σ(I)>	30.6
Completeness [%]	93.3	81.6	95.7
Redundancy	4	3.8	3.7
CC(1/2)	0.999	0.998	0.997

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