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 |