7BOW

Hydroxynitrile lyase from Parafonteria laminate

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	68.236, 33.153, 72.067
Unit cell angles	90.00, 106.23, 90.00

Refinement procedure

Resolution	34.910 - 1.420
R-factor	0.1535
Rwork	0.152
R-free	0.17790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jhc
RMSD bond length	0.006
RMSD bond angle	1.404
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.196	34.883	1.500
High resolution limit [Å]	1.420	4.490	1.420
Rmerge		0.053	0.790
Rmeas	0.088	0.058	0.859
Rpim	0.034	0.023	0.333
Total number of observations	390845	12565	55634
Number of reflections	59066	1982	8551
<I/σ(I)>	12	28.9	2.2
Completeness [%]	100.0	99.7	100
Redundancy	6.6	6.3	6.5

Crystallization Conditions

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