9OXP
Beta-barrel forming peptide macrocycle
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2024-08-07 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 1.0332 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 29.342, 35.115, 47.233 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.180 - 1.200 |
| R-factor | 0.1625 |
| Rwork | 0.163 |
| R-free | 0.15520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.715 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX (1.19.2_4158) |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.180 | 1.243 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.028 | 0.321 |
| Rmeas | 0.030 | 0.341 |
| Rpim | 0.008 | 0.109 |
| Number of reflections | 101345 | 5904 |
| <I/σ(I)> | 45.07 | 5.6 |
| Completeness [%] | 97.7 | 83.96 |
| Redundancy | 13.1 | 9.2 |
| CC(1/2) | 1.000 | 0.956 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 2.0 M sodium formate 0.1 M BIS-TRIS propane pH 7.0 |
