6LQY

Crystal complex of endo-deglycosylated hydroxynitrile lyase isozyme 5 of Prunus communis with benzaldehyde

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	2018-06-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	49.564, 91.463, 130.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.350 - 1.598
R-factor	0.1647
Rwork	0.163
R-free	0.18890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eb4
RMSD bond length	0.006
RMSD bond angle	0.890
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.630
High resolution limit [Å]	1.598	1.600
Number of reflections	79552	79552
<I/σ(I)>	48.5
Completeness [%]	100.0
Redundancy	12.9
CC(1/2)	0.988	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Tris-bicine, 100 mM, pH 8.5; CaCl2, 60 mM; MgCl2, 60 mM; PEG 500MME, 20%, v/v; PEG 20000, 10%, w/v