9FXI
Crystal structure of cobalt(II)-substituted double mutant Y115E Y117E human Glutaminyl Cyclase in complex with SEN177
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-05-14 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.58955 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 86.435, 149.744, 95.652 |
| Unit cell angles | 90.00, 97.10, 90.00 |
Refinement procedure
| Resolution | 74.870 - 3.060 |
| R-factor | 0.17672 |
| Rwork | 0.174 |
| R-free | 0.22833 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.191 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.870 | 3.270 |
| High resolution limit [Å] | 3.060 | 3.060 |
| Rmerge | 0.210 | 0.536 |
| Rmeas | 0.265 | 0.676 |
| Rpim | 0.129 | 0.333 |
| Number of reflections | 19865 | 3889 |
| <I/σ(I)> | 4.9 | 2 |
| Completeness [%] | 92.1 | 94.7 |
| Redundancy | 4.1 | 4 |
| CC(1/2) | 0.955 | 0.718 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 281 | 0.2 M ammonium sulphate and 0.1 M MES, pH 6.0 |
