8JM7
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 (noncatalytic 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 | 2020-01-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97892 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.519, 90.844, 130.692 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.350 - 1.800 |
| R-factor | 0.15364 |
| Rwork | 0.152 |
| R-free | 0.18735 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.793 |
| 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 | 1.830 |
| High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
| Rmerge | 0.061 | 0.047 | 0.264 |
| Rmeas | 0.066 | 0.051 | 0.289 |
| Rpim | 0.026 | 0.020 | 0.116 |
| Total number of observations | 360031 | ||
| Number of reflections | 55484 | 3019 | 2761 |
| <I/σ(I)> | 8.3 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 6.5 | 6.1 | 6.1 |
| CC(1/2) | 0.989 | 0.986 | 0.966 |
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 |
