8JM6
Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A/S333V/P340L from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (catalytic conformation)
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 | 2020-06-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97854 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.596, 90.682, 130.512 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.400 - 1.910 |
| R-factor | 0.1491 |
| Rwork | 0.147 |
| R-free | 0.18367 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.725 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
| Rmerge | 0.189 | 0.116 | 0.977 |
| Rmeas | 0.196 | 0.121 | 1.017 |
| Rpim | 0.054 | 0.034 | 0.282 |
| Total number of observations | 598873 | ||
| Number of reflections | 45993 | 2517 | 2269 |
| <I/σ(I)> | 3.4 | ||
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 13 | 12.4 | 12.7 |
| CC(1/2) | 0.993 | 0.992 | 0.880 |
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 |
