7AKQ
Structure of D169A/E171A double mutant of chitinase Chit42 from Trichoderma harzianum complexed with chitintetraose obtained by soaking.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979300 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 68.111, 68.111, 176.639 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.210 - 2.320 |
R-factor | 0.1976 |
Rwork | 0.195 |
R-free | 0.24400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6epb |
RMSD bond length | 0.005 |
RMSD bond angle | 1.474 |
Data reduction software | XDS |
Data scaling software | Aimless (7.0.077) |
Phasing software | MOLREP (7.0.077) |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.210 | 2.400 |
High resolution limit [Å] | 2.320 | 2.320 |
Rmerge | 0.183 | 0.666 |
Rmeas | 0.194 | 0.717 |
Rpim | 0.064 | 0.249 |
Number of reflections | 16652 | 1651 |
<I/σ(I)> | 8.5 | 3.3 |
Completeness [%] | 90.1 | 92.3 |
Redundancy | 8.4 | 7.9 |
CC(1/2) | 0.987 | 0.774 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291 | 18% PEG 3000, 0.1M Zinc Acetate, 0.1 M Zn chloride, 0.1 M imidazole pH 8. Soaking experiment: Mother liquor supplemented with 2 mM EDTA and 30 mM chitintetraose. Cryoprotectant mother liquor supplemented with 20% PEG 400. |