7BPO
Hydroxynitrile lyase from Parafonteria laminate complexed with benzaldehyde
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 | 2018-05-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 68.304, 33.130, 72.018 |
Unit cell angles | 90.00, 106.17, 90.00 |
Refinement procedure
Resolution | 34.880 - 1.370 |
R-factor | 0.1598 |
Rwork | 0.159 |
R-free | 0.17610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6jhc |
RMSD bond length | 0.006 |
RMSD bond angle | 1.376 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.168 | 34.860 | 1.440 |
High resolution limit [Å] | 1.370 | 4.330 | 1.370 |
Rmerge | 0.062 | 0.731 | |
Rmeas | 0.089 | 0.067 | 0.801 |
Rpim | 0.034 | 0.026 | 0.322 |
Total number of observations | 420603 | 14098 | 48071 |
Number of reflections | 63260 | 2212 | 8085 |
<I/σ(I)> | 11.7 | 25.8 | 2.3 |
Completeness [%] | 96.3 | 99.7 | 85.5 |
Redundancy | 6.6 | 6.4 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293.15 | potassium thiocyanate, sodium acetate PEG 8000 and PEG 1000, benzaldehyde |