6KFC

Hydroxynitrile lyase from the millipede, Chamberlinius hualienensis, complexed with cyanide ion

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)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	58.590, 58.590, 226.233
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.740 - 2.100
R-factor	0.18961
Rwork	0.187
R-free	0.23171
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kfa
RMSD bond length	0.014
RMSD bond angle	1.660
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]	50.740	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.116	0.598
Rmeas	0.122	0.627
Rpim	0.037	0.187
Number of reflections	14405	2022
<I/σ(I)>	3	5.3
Completeness [%]	100.0	100
Redundancy	19.5	20.5
CC(1/2)	0.999	0.971

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