6T9H
C171S mutant of Linalool Dehydratase Isomerase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2016-07-31 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.979490 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 87.774, 109.469, 232.782 |
| Unit cell angles | 90.00, 99.53, 90.00 |
Refinement procedure
| Resolution | 67.990 - 2.580 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| R-free | 0.21170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5g1w |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.469 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.520 | 2.620 |
| High resolution limit [Å] | 2.580 | 2.580 |
| Rmerge | 0.110 | 0.740 |
| Rpim | 0.090 | 0.640 |
| Number of reflections | 135904 | 6447 |
| <I/σ(I)> | 8.7 | 1.7 |
| Completeness [%] | 99.3 | |
| Redundancy | 4.1 | |
| CC(1/2) | 1.000 | 0.640 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 0.02 M potassium phosphate; 0.1 M bis-tris propoane; 20% w/v PEG 3350; 10 mM linalool. |
