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 |