8JM3
Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 4H-benzo[d][1,3]dioxine-6-carbaldehyde
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 | 2018-05-14 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97891 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.648, 91.713, 129.724 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.460 - 1.900 |
| R-factor | 0.16085 |
| Rwork | 0.159 |
| R-free | 0.19474 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.717 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| 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 | 1.930 |
| High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
| Rmerge | 0.114 | 0.052 | 0.839 |
| Rmeas | 0.120 | 0.054 | 0.879 |
| Rpim | 0.036 | 0.017 | 0.261 |
| Total number of observations | 515252 | ||
| Number of reflections | 47153 | 2566 | 2309 |
| <I/σ(I)> | 5 | ||
| Completeness [%] | 99.9 | 99.5 | 100 |
| Redundancy | 10.9 | 10 | 11.2 |
| CC(1/2) | 0.998 | 0.997 | 0.860 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.25 | 291 | tris-bicine, 100 mM, pH 8.25; CaCl2, 60 mM; MgCl2, 60 mM; PEG 500MME, 24%, v/v; PEG 20000, 12%, w/v |
