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 |