5Y02

C-terminal peptide depleted mutant of hydroxynitrile lyase from Passiflora edulis (PeHNL) bound with (R)-mandelonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-19
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.10
Spacegroup name	P 1 21 1
Unit cell lengths	85.811, 88.494, 104.454
Unit cell angles	90.00, 105.07, 90.00

Refinement procedure

Resolution	49.120 - 1.800
R-factor	0.18253
Rwork	0.181
R-free	0.21477
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xzt
RMSD bond length	0.009
RMSD bond angle	1.326
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.2.08)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.120	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.064	0.546
Rmeas	0.030	0.254
Rpim	0.030	0.254
Number of reflections	135483	106710
<I/σ(I)>	15.4	3.1
Completeness [%]	97.2	95.6
Redundancy	5.4	5.5
CC(1/2)	0.999	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	21% (w/v) PEG3350 2.1% (w/v) 1,6-hexanediol 150 mM NaCl 50 mM HEPES-NaOH, pH 7.0