8P4U
Alpha-1-antitrypsin - Sydney variant (G192C)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-01-21 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.125, 36.376, 88.938 |
| Unit cell angles | 90.00, 106.34, 90.00 |
Refinement procedure
| Resolution | 42.670 - 2.400 |
| R-factor | 0.2191 |
| Rwork | 0.217 |
| R-free | 0.25360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.496 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.670 | 2.560 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.089 | 1.309 |
| Rmeas | 0.096 | 1.414 |
| Rpim | 0.037 | 0.529 |
| Number of reflections | 11198 | 800 |
| <I/σ(I)> | 12 | 1.5 |
| Completeness [%] | 87.5 | |
| Redundancy | 6.8 | 7.1 |
| CC(1/2) | 0.997 | 0.621 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 294 | 0.1M MIB pH 5.5 25% PEG 1500 |
