9FXJ
Crystal structure of cobalt(II)-substituted double mutant Y115E Y117E human Glutaminyl Cyclase in complex with PBD-150
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 S 16M |
Wavelength(s) | 1.58955 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 86.393, 149.627, 96.158 |
Unit cell angles | 90.00, 96.82, 90.00 |
Refinement procedure
Resolution | 74.810 - 3.060 |
R-factor | 0.17239 |
Rwork | 0.171 |
R-free | 0.20236 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.253 |
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] | 74.810 | 3.270 |
High resolution limit [Å] | 3.060 | 3.060 |
Rmerge | 0.227 | 0.531 |
Rmeas | 0.289 | 0.676 |
Rpim | 0.139 | 0.329 |
Number of reflections | 20036 | 3926 |
<I/σ(I)> | 5.1 | 2.1 |
Completeness [%] | 92.5 | 95 |
Redundancy | 4.4 | 4.3 |
CC(1/2) | 0.950 | 0.773 |
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 |