7OUK
BDM88855 inhibitor bound to the transmembrane domain of AcrB
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-14 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9801 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 146.126, 159.647, 245.499 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.050 - 2.600 |
| R-factor | 0.2377 |
| Rwork | 0.236 |
| R-free | 0.26250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jmn |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.172 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC (5.8.0258) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.100 | 49.100 | 2.640 |
| High resolution limit [Å] | 2.600 | 14.240 | 2.600 |
| Rmerge | 0.226 | 0.050 | 2.081 |
| Rmeas | 0.235 | 0.053 | 2.158 |
| Rpim | 0.063 | 0.017 | 0.572 |
| Total number of observations | 2454422 | 13629 | 120812 |
| Number of reflections | 176116 | 1193 | 8611 |
| <I/σ(I)> | 9.5 | 27.4 | 1.7 |
| Completeness [%] | 99.9 | 97.7 | 99.7 |
| Redundancy | 13.9 | 11.4 | 14 |
| CC(1/2) | 0.998 | 0.999 | 0.597 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 291 | 0.05M ADA, PH 6.6, 0.13-0.2M AMMONIUM SULFATE, 5% GLYCEROL, 8-9% PEG4000, 0.008M BDM88855 |
