9F8N
Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with [6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][2-(isobutylamino)phenyl]methanone
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-24 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.016, 68.849, 54.170 |
| Unit cell angles | 90.00, 100.72, 90.00 |
Refinement procedure
| Resolution | 42.030 - 1.320 |
| R-factor | 0.1366 |
| Rwork | 0.135 |
| R-free | 0.16040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.072 |
| Data reduction software | XDS (Jan 10, 2022) |
| Data scaling software | Aimless (v0.7.7) |
| Phasing software | PHASER (v2.8.3) |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.030 | 1.390 |
| High resolution limit [Å] | 1.320 | 1.320 |
| Rmerge | 0.040 | 0.455 |
| Rmeas | 0.043 | 0.500 |
| Rpim | 0.017 | 0.203 |
| Total number of observations | 601099 | 73865 |
| Number of reflections | 90832 | 12735 |
| <I/σ(I)> | 20.5 | 2.9 |
| Completeness [%] | 98.5 | |
| Redundancy | 6.6 | 5.8 |
| CC(1/2) | 0.999 | 0.938 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 16.7% (w/v) PEG 3350, 0.1 M MES pH 6.48, 6.67% (v/v) glycerol |
