9HAG
De novo designed beta barrel fold BBF-14
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-06-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 35.140, 51.280, 70.720 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.510 - 1.860 |
| R-factor | 0.2153 |
| Rwork | 0.215 |
| R-free | 0.22890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.827 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_4788) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.510 | 2.050 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Number of reflections | 11030 | 2637 |
| <I/σ(I)> | 13.7 | 2.3 |
| Completeness [%] | 98.5 | 96.31 |
| Redundancy | 7.1 | 5.8 |
| CC(1/2) | 0.999 | 0.879 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 289.15 | 0.1M Bis-Tris pH 5.5, 0.2 M ammonium acetate, 25% w/v PEG 3350 |
