6ROD
Alpha-1-antitrypsin (Ser36Arg/Glu78Arg/Glu266Arg) in the native conformation
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 | 2019-01-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.462, 38.958, 90.016 |
| Unit cell angles | 90.00, 103.91, 90.00 |
Refinement procedure
| Resolution | 43.688 - 1.850 |
| R-factor | 0.2024 |
| Rwork | 0.201 |
| R-free | 0.22310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6i7u |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 87.380 | 87.380 | 1.890 |
| High resolution limit [Å] | 1.850 | 9.060 | 1.850 |
| Rmerge | 0.062 | 0.045 | 1.149 |
| Rmeas | 0.067 | 0.050 | 1.246 |
| Rpim | 0.026 | 0.020 | 0.477 |
| Total number of observations | 200390 | 1826 | 13620 |
| Number of reflections | 31051 | 319 | 2014 |
| <I/σ(I)> | 15 | 34.3 | 1.7 |
| Completeness [%] | 93.1 | 98.7 | 99.9 |
| Redundancy | 6.5 | 5.7 | 6.8 |
| CC(1/2) | 0.998 | 0.995 | 0.742 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.25 | 293 | 22.5% PEG 1500, 0.1M SPG (succinate-phosphate-glycine) pH 5.25 |
