5Z3I
Crystal Structure of Abrin A chain (Recombinant) in complex with Adenine at 1.65 Angstroms
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-14 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.95372 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.760, 73.500, 81.880 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.940 - 1.650 |
| R-factor | 0.1777 |
| Rwork | 0.177 |
| R-free | 0.19550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1abr |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.652 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.760 | 41.760 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
| Rmerge | 0.055 | 0.019 | 0.605 |
| Rmeas | 0.060 | 0.021 | 0.677 |
| Rpim | 0.023 | 0.009 | 0.298 |
| Total number of observations | 212904 | ||
| Number of reflections | 31092 | 200 | 1525 |
| <I/σ(I)> | 17.6 | ||
| Completeness [%] | 99.9 | 87 | 99.9 |
| Redundancy | 6.8 | 5.2 | 5 |
| CC(1/2) | 0.999 | 0.999 | 0.872 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 6.5 | 295.15 | 20% PEG 8000, 0.2M Magnesium Chloride, Tris pH 6.5 |
