3DRM
2.2 Angstrom Crystal Structure of Thr114Phe Alpha1-Antitrypsin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-11-15 |
| Detector | ADSC Q315 |
| Wavelength(s) | 0.920 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.849, 39.630, 90.251 |
| Unit cell angles | 90.00, 105.11, 90.00 |
Refinement procedure
| Resolution | 87.039 - 2.200 |
| Rwork | 0.224 |
| R-free | 0.27200 |
| Starting model (for MR) | 1qlp |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.325 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 87.132 | 87.040 | 2.320 |
| High resolution limit [Å] | 2.200 | 6.960 | 2.200 |
| Rmerge | 0.106 | 0.051 | 0.493 |
| Total number of observations | 4309 | 17935 | |
| Number of reflections | 18974 | ||
| <I/σ(I)> | 5.4 | 9 | 1.3 |
| Completeness [%] | 94.2 | 95.3 | 90.2 |
| Redundancy | 6.8 | 6.5 | 6.8 |
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 |
