7Q3J
Computationally designed thioredoxin subjected to stability optimizing mutations.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX IV BEAMLINE BioMAX |
| Synchrotron site | MAX IV |
| Beamline | BioMAX |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.980 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 58.890, 45.656, 72.882 |
| Unit cell angles | 90.00, 92.16, 90.00 |
Refinement procedure
| Resolution | 25.930 - 1.900 |
| R-factor | 0.1945 |
| Rwork | 0.192 |
| R-free | 0.23940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5j7d |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.154 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.930 | 1.968 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.063 | 0.319 |
| Rmeas | 0.074 | 0.375 |
| Rpim | 0.039 | 0.193 |
| Number of reflections | 14904 | 1490 |
| <I/σ(I)> | 22.28 | 2.24 |
| Completeness [%] | 96.5 | 95.69 |
| Redundancy | 3.6 | 3.6 |
| CC(1/2) | 0.997 | 0.755 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 0.2 M NaOAc, 0.1 M Tris-HCl (pH 8.5), 30 % polyethylene glycol 4000 (PEG4000). |
