8PI2
Native alpha-1-antitrypsin at 1.5 Angstrom (Cys232Ser)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.566, 38.994, 89.247 |
| Unit cell angles | 90.00, 103.88, 90.00 |
Refinement procedure
| Resolution | 55.610 - 1.480 |
| R-factor | 0.1693 |
| Rwork | 0.169 |
| R-free | 0.19480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.732 |
| Data reduction software | XDS (20200417) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 86.640 | 1.510 |
| High resolution limit [Å] | 1.480 | 1.480 |
| Rmerge | 0.090 | 1.414 |
| Rmeas | 0.109 | 1.695 |
| Rpim | 0.060 | 0.923 |
| Number of reflections | 63873 | 3170 |
| <I/σ(I)> | 5.4 | 1.3 |
| Completeness [%] | 99.5 | 99.9 |
| Redundancy | 3.2 | 3.3 |
| CC(1/2) | 0.995 | 0.297 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.75 | 294 | 0.1M malonate-imidazole-borate pH5.75, 25% PEG1500 |
