7PR6
Crystal structure of E. coli beta-glucuronidase in complex with covalent inhibitor ME727
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-11-30 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.97933 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 167.800, 76.580, 125.740 |
| Unit cell angles | 90.00, 125.01, 90.00 |
Refinement procedure
| Resolution | 47.803 - 1.990 |
| Rwork | 0.221 |
| R-free | 0.26310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k46 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.716 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.760 | 2.040 |
| High resolution limit [Å] | 1.990 | 1.990 |
| Rmerge | 0.139 | 1.695 |
| Rpim | 0.083 | 0.983 |
| Number of reflections | 86916 | 6526 |
| <I/σ(I)> | 6.5 | 0.8 |
| Completeness [%] | 97.3 | 98.7 |
| Redundancy | 3.9 | 3.9 |
| CC(1/2) | 0.983 | 0.334 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M Bis-Tris propane pH 7.5, 20% (w/v) PEG 3350, 0.2 M NaNO3 |
