5XZT

C-terminal peptide depleted mutant of 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	2015-11-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.10
Spacegroup name	P 1 21 1
Unit cell lengths	85.494, 87.830, 104.578
Unit cell angles	90.00, 105.23, 90.00

Refinement procedure

Resolution	100.910 - 1.800
R-factor	0.1738
Rwork	0.172
R-free	0.19871
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xzq
RMSD bond length	0.008
RMSD bond angle	1.305
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]	100.910	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.058	0.394
Rmeas	0.027	0.182
Rpim	0.027	0.182
Number of reflections	135702	19519
<I/σ(I)>	18.3	4.7
Completeness [%]	98.4	97.3
Redundancy	5.3	5.5
CC(1/2)	0.999	0.911

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