7BR1

Hydroxynitrile lyase from Parafontaria laminate complexed with benzaldehyde prepared by cocrystallization

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	2018-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	56.934, 32.763, 84.632
Unit cell angles	90.00, 102.84, 90.00

Refinement procedure

Resolution	41.980 - 1.250
R-factor	0.1407
Rwork	0.140
R-free	0.14750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jhc
RMSD bond length	0.006
RMSD bond angle	1.357
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]	82.517	41.945	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge		0.022	0.839
Rmeas	0.058	0.025	0.916
Rpim	0.022	0.010	0.362
Total number of observations	556553	17797	77278
Number of reflections	84891	2836	12324
<I/σ(I)>	18.1	65.7	2.1
Completeness [%]	100.0	99.7	100
Redundancy	6.6	6.3	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	potassium thiocyanate, sodium acetate pH 5.5, 10% w/v PEG 8000, 10% w/v PEG 1000, benzaldehyde