8R3I
Proof of concept study of a probe molecule in TbPTR1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-06-30 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.95374 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.575, 91.939, 82.732 |
| Unit cell angles | 90.00, 115.36, 90.00 |
Refinement procedure
| Resolution | 67.400 - 1.800 |
| Rwork | 0.165 |
| R-free | 0.19030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.455 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.400 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.067 | 0.513 |
| Rpim | 0.043 | 0.388 |
| Number of reflections | 93231 | 4433 |
| <I/σ(I)> | 13.5 | 2.1 |
| Completeness [%] | 99.8 | 96.9 |
| Redundancy | 6.6 | 4.7 |
| CC(1/2) | 0.999 | 0.883 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | Reservoir: 0.1 M bis-tris-propane pH 8.5, 0.2 M sodium acetate, 20 % PEG 3350, 10 % ethane diol Protein: 6 mg/ml in 20 mM tris pH 8, with 1 mM NADPH and 2 mM compound |
