8CUL
Xray ray crystal structure of OXA-24/40 in complex with CR167
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-17 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9998 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 102.585, 102.585, 86.174 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.540 - 2.010 |
| R-factor | 0.2141 |
| Rwork | 0.212 |
| R-free | 0.25480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pae |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.519 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 72.540 | 72.539 | 2.119 |
| High resolution limit [Å] | 2.010 | 6.007 | 2.015 |
| Rmerge | 0.184 | 0.068 | 1.240 |
| Rmeas | 0.198 | 0.073 | 1.347 |
| Rpim | 0.073 | 0.026 | 0.521 |
| Total number of observations | 9219 | 8590 | |
| Number of reflections | 26105 | 1305 | 1305 |
| <I/σ(I)> | 7.6 | 20 | 1.6 |
| Completeness [%] | 93.8 | 99.6 | 66.8 |
| Redundancy | 7.3 | 7.1 | 6.6 |
| CC(1/2) | 0.994 | 0.997 | 0.600 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.1 M HEPES sodium, pH 7.5, 2% v/v PEG 400, 2.0 M ammonium sulfate |
