7VB6
Crystal structure of hydroxynitrile lyase from Linum usitatissium complexed with (R)-2-hydroxy-2-methylbutanenitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2020-02-13 |
| Detector | RIGAKU |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 94.178, 52.103, 169.850 |
| Unit cell angles | 90.00, 94.80, 90.00 |
Refinement procedure
| Resolution | 49.850 - 1.740 |
| R-factor | 0.1654 |
| Rwork | 0.163 |
| R-free | 0.20560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7vb3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.635 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.22) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 169.255 | 52.103 | 1.820 |
| High resolution limit [Å] | 1.723 | 5.450 | 1.723 |
| Rmerge | 0.049 | 0.663 | |
| Rmeas | 0.123 | 0.053 | 0.723 |
| Rpim | 0.049 | 0.020 | 0.284 |
| Total number of observations | 1048056 | ||
| Number of reflections | 168508 | 5813 | 20676 |
| <I/σ(I)> | 9.9 | 9.6 | 1.1 |
| Completeness [%] | 97.0 | 99.8 | 84.7 |
| Redundancy | 6.2 | 6.5 | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 0.1 M BIS-TRIS, pH 6.5, 20% w/v polyethylene glycol monomethyl ether 5000 |
