6Z3I
Structure of recombinant beta-glucocerebrosidase in complex with bifunctional cyclophellitol aziridine activity based probe
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-10-19 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.979507 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.139, 76.670, 67.988 |
| Unit cell angles | 90.00, 102.05, 90.00 |
Refinement procedure
| Resolution | 66.578 - 1.800 |
| Rwork | 0.178 |
| R-free | 0.18940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6tjk |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.388 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.670 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.207 | 2.351 |
| Rpim | 0.084 | 1.301 |
| Number of reflections | 49541 | 2966 |
| <I/σ(I)> | 6.7 | 0.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7 | 6.8 |
| CC(1/2) | 0.995 | 0.506 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.2 M Na2SO4, 0.25 M HEPES pH 7, PEG3350 14%, 1:1000 seed |
