8R1M
Structure of TxGH116 with covalently bound N-azido-octyl aziridine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-12-02 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.95374 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.975, 165.149, 178.921 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.095 - 1.900 |
| Rwork | 0.177 |
| R-free | 0.22650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.512 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.160 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rpim | 0.079 | 0.643 |
| Number of reflections | 129333 | 6302 |
| <I/σ(I)> | 7.1 | 1.3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 10.7 | 10.9 |
| CC(1/2) | 0.996 | 0.554 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | PEG 3000, ammonium sulfate, MES buffer |
