5MI6
BtGH84 mutant with covalent modification by MA3 in complex with Thiamet G
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-02-01 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 196.023, 51.662, 112.258 |
| Unit cell angles | 90.00, 113.34, 90.00 |
Refinement procedure
| Resolution | 49.660 - 2.000 |
| R-factor | 0.20119 |
| Rwork | 0.199 |
| R-free | 0.24007 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cho |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.567 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.660 | 2.160 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.112 | 0.750 |
| Number of reflections | 70077 | |
| <I/σ(I)> | 4.4 | 1.2 |
| Completeness [%] | 99.5 | 99.5 |
| Redundancy | 3.1 | 3 |
| CC(1/2) | 0.990 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 4% PEG 8K, 125mM Imidazole, 3% TMAO, 15% ethylene glycol |
