3DRU
Crystal Structure of Gly117Phe Alpha1-Antitrypsin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-02-15 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9395 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.840, 149.300, 77.290 |
| Unit cell angles | 90.00, 94.11, 90.00 |
Refinement procedure
| Resolution | 55.000 - 3.200 |
| Rwork | 0.242 |
| R-free | 0.29000 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.627 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 77.152 | 149.300 | 3.160 |
| High resolution limit [Å] | 3.000 | 9.490 | 3.000 |
| Rmerge | 0.155 | 0.075 | 0.935 |
| Total number of observations | 3923 | 18535 | |
| Number of reflections | 26618 | ||
| <I/σ(I)> | 3.5 | 7.4 | 0.8 |
| Completeness [%] | 99.7 | 100 | 99.8 |
| Redundancy | 4.7 | 4.5 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | PEG 4000, Li2SO4, Tris/HCl, pH 8.5, vapor diffusion, hanging drop, temperature 293K |
