6Q6L
Crystal structure of recombinant human beta-glucocerebrosidase in complex with adamantyl-cyclophellitol inhibitor (ME656)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.977180 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 110.214, 285.131, 92.003 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.080 - 1.810 |
| R-factor | 0.17804 |
| Rwork | 0.176 |
| R-free | 0.20977 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nt0 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.627 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 72.080 | 1.840 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Rmerge | 0.132 | |
| Number of reflections | 131678 | |
| <I/σ(I)> | 7.71 | 1.02 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.53 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | Ammonium sulfate, Guanidine Hydrochloride, Potassium Chloride, Sodium Acetate (pH 4.6) |
