8JM8
Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-01-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97892 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.339, 90.442, 125.498 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.960 - 1.700 |
| R-factor | 0.17917 |
| Rwork | 0.177 |
| R-free | 0.21375 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.806 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 4.610 | 1.700 |
| Rmerge | 0.079 | 0.067 | 0.205 |
| Rmeas | 0.086 | 0.073 | 0.224 |
| Rpim | 0.034 | 0.029 | 0.090 |
| Total number of observations | 382037 | ||
| Number of reflections | 62650 | 3408 | 3059 |
| <I/σ(I)> | 6.3 | ||
| Completeness [%] | 99.8 | 100 | 99.9 |
| Redundancy | 6.1 | 6.1 | 6.1 |
| CC(1/2) | 0.979 | 0.962 | 0.959 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | tris-bicine, 100 mM, pH 8.5; CaCl2, 60 mM; MgCl2, 60 mM; PEG 500MME, 20%, v/v; PEG 20000, 10%, w/v |
