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 |