6JHC

Hydroxynitrile lyase from the millipede, Chamberlinius hualienensis (ligand free)

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)	1.00
Spacegroup name	P 61 2 2
Unit cell lengths	58.382, 58.382, 226.094
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.560 - 1.600
R-factor	0.15982
Rwork	0.158
R-free	0.18575
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kfa
RMSD bond length	0.007
RMSD bond angle	1.300
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]	50.560	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.039	0.229
Rmeas	0.043	0.251
Rpim	0.017	0.100
Number of reflections	29697	4460
<I/σ(I)>	36.1	9.5
Completeness [%]	99.9	100
Redundancy	11.3	11.6
CC(1/2)	1.000

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