6LE7
Crystal structure of nematode family I chitinase,CeCht1, in complex with dihydropyrrolopyrazol-6-one derivate 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-10-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97852 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.634, 67.119, 57.062 |
| Unit cell angles | 90.00, 103.66, 90.00 |
Refinement procedure
| Resolution | 40.555 - 1.858 |
| R-factor | 0.219184018504 |
| Rwork | 0.216 |
| R-free | 0.25708 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ldu |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.330 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.900 |
| High resolution limit [Å] | 1.850 | 1.870 |
| Rmerge | 0.134 | 0.597 |
| Number of reflections | 28692 | 2710 |
| <I/σ(I)> | 13.056 | |
| Completeness [%] | 97.6 | |
| Redundancy | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG 3350, Bis-tris |
