8XGT
Crystal structure of human secretory glutaminyl cyclase in complex with (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-hydroxyindolin-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 | 2023-06-25 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 83.962, 217.386, 242.375 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.857 - 2.813 |
| R-factor | 0.1956 |
| Rwork | 0.194 |
| R-free | 0.28200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.038 |
| RMSD bond angle | 1.946 |
| 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 | Outer shell | |
| Low resolution limit [Å] | 161.830 | 2.960 |
| High resolution limit [Å] | 2.810 | 2.810 |
| Rmerge | 0.114 | 0.883 |
| Rmeas | 0.125 | 0.967 |
| Rpim | 0.051 | 0.391 |
| Total number of observations | 646754 | 94452 |
| Number of reflections | 107900 | 15619 |
| <I/σ(I)> | 13.5 | 2.4 |
| Completeness [%] | 99.3 | |
| Redundancy | 6 | 6 |
| CC(1/2) | 0.998 | 0.815 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 12% -16% PEG 4000, 0.2M MgCl2, 0.1M Tris HCl, pH 8.5 |
