6NLL
1.80 A resolution structure of WT BfrB from Pseudomonas aeruginosa in complex with a protein-protein interaction inhibitor (analog 14)
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 | 2017-06-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 129.600, 194.391, 202.596 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.757 - 1.800 |
| R-factor | 0.1535 |
| Rwork | 0.152 |
| R-free | 0.17900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5d8o |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.956 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.600 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.095 | 1.123 |
| Total number of observations | 1563475 | 73842 |
| Number of reflections | 232865 | 11447 |
| <I/σ(I)> | 12.1 | 1.7 |
| Completeness [%] | 99.3 | 99.9 |
| Redundancy | 6.7 | 6.5 |
| CC(1/2) | 0.998 | 0.646 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 291 | 30% (v/v) PEG 200, 0.1M sodium acetate, 0.1M NaCl |
