6JK6
Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 2-8-s2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NFPSS BEAMLINE BL19U1 |
| Synchrotron site | NFPSS |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-06-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97778 |
| Spacegroup name | P 43 |
| Unit cell lengths | 66.726, 66.726, 88.363 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.840 - 1.571 |
| R-factor | 0.167 |
| Rwork | 0.166 |
| R-free | 0.18750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4wk9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.003 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.838 | 1.600 |
| High resolution limit [Å] | 1.571 | 1.571 |
| Number of reflections | 53832 | 2678 |
| <I/σ(I)> | 37.03 | 16.15 |
| Completeness [%] | 100.0 | |
| Redundancy | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 277 | 25% (w/v) polyethylene glycol (PEG) 3350, 0.2 M potassium sodium tartrate (PST), pH 7.2 |
