8BQA
CjCel5B endo-glucanase bound to CB665 covalent inhibitor
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 | 2021-04-25 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.490, 51.830, 64.560 |
| Unit cell angles | 90.00, 110.43, 90.00 |
Refinement procedure
| Resolution | 32.920 - 1.670 |
| Rwork | 0.186 |
| R-free | 0.22610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tvn |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.508 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.920 | 1.700 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.181 | 2.556 |
| Rmeas | 0.198 | 2.784 |
| Rpim | 0.080 | 1.095 |
| Number of reflections | 32027 | 1580 |
| <I/σ(I)> | 6.6 | 0.8 |
| Completeness [%] | 97.5 | 96.7 |
| Redundancy | 6.1 | 6.3 |
| CC(1/2) | 0.994 | 0.341 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | PS: 10 mg/mL in 5 mM Na-MOPS pH 7.5, 25 mM NaCl 1:1 with WS containing 0.2 M LiCl, 20% PEG3350 |
