8OZ1
CjCel5D endo-xyloglucanase bounc to CB665 covalent inhibitor
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 | 2020-12-02 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.360, 57.132, 65.951 |
| Unit cell angles | 90.00, 98.53, 90.00 |
Refinement procedure
| Resolution | 51.780 - 1.300 |
| Rwork | 0.134 |
| R-free | 0.16910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.741 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0411) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 51.780 | 1.320 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.149 | 1.113 |
| Rpim | 0.044 | 0.542 |
| Number of reflections | 91883 | 3497 |
| <I/σ(I)> | 8.3 | 0.9 |
| Completeness [%] | 97.2 | 75.3 |
| Redundancy | 11.3 | 5 |
| CC(1/2) | 0.997 | 0.577 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 293 | 20 mg/mL enzyme in 50 mM NaPi pH 7.0 mixed 1:1 with 0.1 M MIB buffer, pH 4, 25% PEG1500 |
