8REP
Crystal structure of oxidized ThyX-Y91F mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-16 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.980113 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.919, 116.801, 142.754 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.530 - 2.201 |
| R-factor | 0.2228 |
| Rwork | 0.222 |
| R-free | 0.24130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.880 |
| Data reduction software | XDS (Jan 10, 2022) |
| Data scaling software | Aimless (0.7.9) |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 90.398 | 90.398 | 2.238 |
| High resolution limit [Å] | 2.201 | 5.973 | 2.201 |
| Rmerge | 0.233 | 0.081 | 2.403 |
| Rmeas | 0.253 | 0.088 | 2.637 |
| Rpim | 0.098 | 0.034 | 1.067 |
| Total number of observations | 309734 | 16457 | 13962 |
| Number of reflections | 47316 | 2527 | 2301 |
| <I/σ(I)> | 5.57 | 13.5 | 1.14 |
| Completeness [%] | 99.7 | 97.9 | 100 |
| Redundancy | 6.55 | 6.51 | 6.07 |
| CC(1/2) | 0.990 | 0.995 | 0.347 |
| Anomalous redundancy | 3.5 | 3.7 | 3.1 |
| CC(ano) | -0.167 | -0.301 | 0.008 |
| |DANO|/σ(DANO) | 0.7 | 0.5 | 0.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 292 | 1 uL protein at 5-7 mg/ml in Tris 25 mM pH 8 NaCl 150 mM with 1 ul 42-46% w/v PEG 200 in Tris 0.1M pH 7.5 |
