9NHR
Crystal structure of structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor KM-5-25
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-04-03 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 129.569, 194.357, 203.032 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.000 - 1.950 |
| R-factor | 0.1819 |
| Rwork | 0.180 |
| R-free | 0.22130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.926 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((dev_4210: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.590 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.093 | 1.043 |
| Rmeas | 0.100 | 1.131 |
| Rpim | 0.038 | 0.435 |
| Total number of observations | 1284414 | 61051 |
| Number of reflections | 185210 | 9123 |
| <I/σ(I)> | 12.5 | 1.9 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.9 | 6.7 |
| CC(1/2) | 0.999 | 0.746 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 291 | 30% v/v PEG200, 100 mM sodium acetate, pH 4.5, 100 mM sodium chloride |
