6ZE8
Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound OATD-01
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.3 |
Synchrotron site | BESSY |
Beamline | 14.3 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-08-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 87.325, 93.744, 281.642 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.340 - 1.500 |
R-factor | 0.1232 |
Rwork | 0.123 |
R-free | 0.16790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1wb0 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.140 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | SHELXS |
Refinement software | PHENIX (1.16) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.340 | 1.590 |
High resolution limit [Å] | 1.500 | 1.500 |
Number of reflections | 368697 | 58064 |
<I/σ(I)> | 17.04 | |
Completeness [%] | 99.6 | 97.7 |
Redundancy | 7.3 | |
CC(1/2) | 0.999 | 0.610 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 291 | 31% (w/v) polyethylene glycol (PEG) 3350, 200 mM potassium sodium tartrate (PST) |