5MI7
BtGH84 mutant with covalent modification by MA4 in complex with PUGNAc
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-30 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 195.193, 51.823, 108.234 |
| Unit cell angles | 90.00, 111.61, 90.00 |
Refinement procedure
| Resolution | 100.620 - 2.100 |
| R-factor | 0.2143 |
| Rwork | 0.213 |
| R-free | 0.24880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cho |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.581 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.10_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.620 | 2.160 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 59272 | |
| <I/σ(I)> | 6.9 | |
| Completeness [%] | 100.0 | |
| Redundancy | 4 | |
| CC(1/2) | 0.996 |
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 |
