5XZQ

Hydroxynitrile lyase from Passiflora edulis (PeHNL)

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	2015-06-20
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.10
Spacegroup name	P 1 21 1
Unit cell lengths	85.446, 88.567, 104.574
Unit cell angles	90.00, 105.99, 90.00

Refinement procedure

Resolution	100.530 - 2.800
R-factor	0.21127
Rwork	0.207
R-free	0.27877
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1si9
RMSD bond length	0.012
RMSD bond angle	1.581
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]	100.530	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.044	0.197
Rpim	0.021	0.089
Number of reflections	196401	5327
<I/σ(I)>	19.2	7.7
Completeness [%]	99.3	99
Redundancy	5.3	5.6
CC(1/2)	0.999	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% (w/v) PEG6000 200 mM lithium acetate 100 mM Bis-Tris-HCl, pH 6.5