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 |