7XUP
Crystal structure of TPe3.0
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 32 1 2 |
| Unit cell lengths | 69.697, 69.697, 61.787 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.492 - 2.602 |
| R-factor | 0.2177 |
| Rwork | 0.216 |
| R-free | 0.24240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3f8f |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.492 | 2.720 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.045 | 0.188 |
| Rmeas | 0.056 | 0.265 |
| Rpim | 0.032 | 0.188 |
| Number of reflections | 5276 | 557 |
| <I/σ(I)> | 19.8 | 4.3 |
| Completeness [%] | 97.4 | 85.9 |
| Redundancy | 2.8 | 1.7 |
| CC(1/2) | 0.996 | 0.887 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291.15 | 0.2 M NaCl, 0.2 M MgCl2, 0.1 M Tris-HCl, pH 8.5, 25%(w/v) PEG3350 |
