6LE8
Crystal structure of nematode family I chitinase,CeCht1, in complex with dihydropyrrolopyrazol-6-one derivate 1
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 | 2019-05-23 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97854 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 54.250, 54.727, 139.845 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.363 - 1.399 |
| R-factor | 0.155909453924 |
| Rwork | 0.155 |
| R-free | 0.17304 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ldu |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.920 |
| 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 | 1.420 |
| High resolution limit [Å] | 1.390 | 1.400 |
| Rmerge | 0.088 | 0.826 |
| Number of reflections | 81920 | 1059913 |
| <I/σ(I)> | 11.819 | |
| Completeness [%] | 98.8 | |
| Redundancy | 12.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG 3350, Bis-tris, Tris |
