8JM2
Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (Form B)
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 | 2018-04-09 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.558, 91.312, 130.692 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.600 - 1.900 |
| R-factor | 0.16192 |
| Rwork | 0.160 |
| R-free | 0.19712 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.771 |
| 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 | 1.930 |
| High resolution limit [Å] | 1.900 | 5.160 | 1.900 |
| Rmerge | 0.075 | 0.036 | 0.393 |
| Rmeas | 0.083 | 0.041 | 0.483 |
| Rpim | 0.037 | 0.017 | 0.272 |
| Total number of observations | 219789 | ||
| Number of reflections | 45525 | 2558 | 1717 |
| <I/σ(I)> | 14.3 | ||
| Completeness [%] | 95.3 | 97.9 | 74.2 |
| Redundancy | 4.8 | 5.1 | 2.7 |
| CC(1/2) | 0.992 | 0.997 | 0.834 |
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 |
