6LR8

Mutant L331A of deglycosylated hydroxynitrile lyase isozyme 5 from Prunus communis

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	2020-01-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	49.553, 91.162, 130.924
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.313 - 1.595
R-factor	0.1536
Rwork	0.153
R-free	0.17350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jby
RMSD bond length	0.006
RMSD bond angle	0.920
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.595	4.340	1.600
Rmerge	0.086	0.047	0.393
Rmeas	0.089	0.049	0.410
Rpim	0.025	0.014	0.115
Number of reflections	78549	4243	3811
<I/σ(I)>	8.5
Completeness [%]	98.8	99.1	98.2
Redundancy	12.1	12.5	12.4
CC(1/2)		0.997	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.25	289	Tris-bicine, 100 mM, pH 8.25; CaCl2, 60 mM; MgCl2, 60 mM; PEG 500MME, 24%, v/v; PEG 20000, 12%, w/v