8OXX
Transglutaminase 3 in complex with inhibitor Z-don and DH patient-derived Fab DH63-B02
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-10-05 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 79.271, 65.005, 90.908 |
Unit cell angles | 90.00, 96.85, 90.00 |
Refinement procedure
Resolution | 52.804 - 2.500 |
Rwork | 0.154 |
R-free | 0.22210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.652 |
Data reduction software | XDS (20220110) |
Data scaling software | Aimless (0.7.9) |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0411) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 52.804 | 52.750 | 2.600 |
High resolution limit [Å] | 2.500 | 9.010 | 2.500 |
Rmerge | 0.100 | 0.031 | 0.576 |
Rmeas | 0.135 | 0.041 | 0.776 |
Rpim | 0.090 | 0.028 | 0.516 |
Number of reflections | 30234 | 724 | 3536 |
<I/σ(I)> | 8.9 | ||
Completeness [%] | 94.6 | ||
Redundancy | 3.7 | 3.5 | 3.9 |
CC(1/2) | 0.994 | 0.998 | 0.790 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 298 | 0.1M Hepes-mops pH 7.1, 22% ethylene glycol, 11% PEG8000, 8 mM CaCl2, 8 mM MgCl2 |