6KFA

Hydroxynitrile lyase from the millipede, Chamberlinius hualienensis bound with acetate

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	2016-05-20
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	P 61 2 2
Unit cell lengths	58.247, 58.247, 224.978
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.440 - 1.500
R-factor	0.17456
Rwork	0.174
R-free	0.18686
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.256
Data reduction software	XDS (0.48)
Data scaling software	SCALA (3.3.22)
Phasing software	SHELXCD (2015/2)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.440	1.690
High resolution limit [Å]	1.500	1.600
Rmerge	0.046	0.229
Rmeas		0.229
Rpim		0.073
Number of reflections	35572	4460
<I/σ(I)>	26.5	9.5
Completeness [%]	100.0	100
Redundancy	10.4	11.6
CC(1/2)		0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	0.2 M ammonium sulfate, 0.1 M sodium acetate (pH 5.0), 28-32% (w/v) PEG monomethyl ether 2000, 0.3 M NDSB-195