8JM3

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

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	2018-05-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97891
Spacegroup name	P 21 21 21
Unit cell lengths	49.648, 91.713, 129.724
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.460 - 1.900
R-factor	0.16085
Rwork	0.159
R-free	0.19474
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.717
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	0.114	0.052	0.839
Rmeas	0.120	0.054	0.879
Rpim	0.036	0.017	0.261
Total number of observations	515252
Number of reflections	47153	2566	2309
<I/σ(I)>	5
Completeness [%]	99.9	99.5	100
Redundancy	10.9	10	11.2
CC(1/2)	0.998	0.997	0.860

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