8JM4
Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2-methyl-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 | 2018-04-05 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.519, 90.968, 130.493 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.520 - 1.600 |
| R-factor | 0.1854 |
| Rwork | 0.184 |
| R-free | 0.21417 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.802 |
| 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 | 1.630 |
| High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
| Rmerge | 0.075 | 0.038 | 0.854 |
| Rmeas | 0.079 | 0.040 | 0.901 |
| Rpim | 0.024 | 0.012 | 0.281 |
| Total number of observations | 823338 | ||
| Number of reflections | 78057 | 4221 | 3815 |
| <I/σ(I)> | 8.9 | ||
| Completeness [%] | 99.4 | 99.6 | 99.7 |
| Redundancy | 10.5 | 11.7 | 9.5 |
| CC(1/2) | 0.998 | 0.999 | 0.853 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.25 | 291 | tris-bicine, 100 mM, pH 8.5; CaCl2, 60 mM; MgCl2, 60 mM; PEG 500MME, 20%, v/v; PEG 20000, 10%, w/v |
