7BPO

Hydroxynitrile lyase from Parafonteria laminate complexed with benzaldehyde

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	68.304, 33.130, 72.018
Unit cell angles	90.00, 106.17, 90.00

Refinement procedure

Resolution	34.880 - 1.370
R-factor	0.1598
Rwork	0.159
R-free	0.17610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jhc
RMSD bond length	0.006
RMSD bond angle	1.376
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.168	34.860	1.440
High resolution limit [Å]	1.370	4.330	1.370
Rmerge		0.062	0.731
Rmeas	0.089	0.067	0.801
Rpim	0.034	0.026	0.322
Total number of observations	420603	14098	48071
Number of reflections	63260	2212	8085
<I/σ(I)>	11.7	25.8	2.3
Completeness [%]	96.3	99.7	85.5
Redundancy	6.6	6.4	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293.15	potassium thiocyanate, sodium acetate PEG 8000 and PEG 1000, benzaldehyde