6KFD

Hydroxynitrile lyase from the millipede, Chamberlinius hualienensis, complexed with iodoacetate

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	2015-11-24
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.1
Spacegroup name	P 61 2 2
Unit cell lengths	58.091, 58.091, 225.456
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.310 - 1.550
R-factor	0.16545
Rwork	0.165
R-free	0.17891
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6kfa
RMSD bond length	0.007
RMSD bond angle	1.275
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]	50.310	1.630
High resolution limit [Å]	1.550	1.550
Rmerge	0.066	0.624
Rmeas	0.069	0.663
Rpim	0.022	0.223
Number of reflections	34029	4822
<I/σ(I)>	25.1	4.2
Completeness [%]	100.0	100
Redundancy	17.9	16.6
CC(1/2)	1.000	0.956

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