7OUL
BDM88832 inhibitor bound to the transmembrane domain of AcrB-R971A
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 | 146.408, 160.012, 245.478 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.430 - 2.800 |
R-factor | 0.2431 |
Rwork | 0.242 |
R-free | 0.26110 |
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] | 49.430 | 49.430 | 2.850 |
High resolution limit [Å] | 2.800 | 15.340 | 2.800 |
Rmerge | 0.275 | 0.046 | 2.058 |
Rmeas | 0.285 | 0.049 | 2.134 |
Rpim | 0.076 | 0.016 | 0.562 |
Total number of observations | 1975241 | 11114 | 99181 |
Number of reflections | 142096 | 969 | 6938 |
<I/σ(I)> | 9.3 | 30.9 | 1.6 |
Completeness [%] | 100.0 | 97.3 | 100 |
Redundancy | 13.9 | 11.5 | 14.3 |
CC(1/2) | 0.998 | 0.999 | 0.603 |
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, 0.006M BDM88832 |