8XGB
Crystal structure of human secretory glutaminyl cyclase in complex with (S)-1-(1H-benzo[d]imidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 195 |
| Detector technology | PIXEL |
| Collection date | 2023-04-04 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | H 3 |
| Unit cell lengths | 156.421, 156.421, 80.934 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.241 - 3.240 |
| R-factor | 0.3292 |
| Rwork | 0.321 |
| R-free | 0.41790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.881 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.6.0) |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 6.240 | 2.300 |
| Rmerge | 0.166 | 0.157 | 0.704 |
| Rmeas | 0.175 | 0.165 | 0.750 |
| Rpim | 0.054 | 0.050 | 0.251 |
| Total number of observations | 307970 | ||
| Number of reflections | 30932 | 1629 | 1201 |
| <I/σ(I)> | 5.8 | ||
| Completeness [%] | 94.5 | 100 | 73.5 |
| Redundancy | 10 | 10.7 | 8 |
| CC(1/2) | 0.988 | 0.976 | 0.767 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 12% -16% PEG 4000, 0.2M MgCl2, 0.1M Tris HCl, pH 8.5 |
