6KFB

Hydroxynitrile lyase from the millipede, Chamberlinius hualienensis bound with thiocyanate

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	2016-05-20
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.1
Spacegroup name	P 61 2 2
Unit cell lengths	58.095, 58.095, 225.955
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.110 - 1.550
R-factor	0.171
Rwork	0.170
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kfa
RMSD bond length	0.007
RMSD bond angle	1.297
Data reduction software	XDS (0.48)
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]	49.110	1.630
High resolution limit [Å]	1.550	1.550
Rmerge	0.049	0.525
Rmeas		0.552
Rpim		0.133
Number of reflections	34043	4801
<I/σ(I)>	34.7	16.9
Completeness [%]	99.9	99.6
Redundancy	18.7	16.9
CC(1/2)		0.974

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, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K