9HAC
De novo designed BBF-14 beta barrel with computationally designed BBF-14_b4 binder
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-06 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.96770 |
| Spacegroup name | P 1 |
| Unit cell lengths | 41.430, 41.530, 94.000 |
| Unit cell angles | 78.43, 82.01, 87.02 |
Refinement procedure
| Resolution | 45.640 - 3.100 |
| R-factor | 0.2407 |
| Rwork | 0.238 |
| R-free | 0.28340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.798 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.640 | 3.550 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.129 | 2.559 |
| Number of reflections | 23050 | 1417 |
| <I/σ(I)> | 4.15 | |
| Completeness [%] | 90.1 | 76.25 |
| Redundancy | 1.9 | 1.6 |
| CC(1/2) | 0.991 | 0.091 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 289.15 | 0.1 M MES pH 6.0, 0.2 M Na acetate trihydrate, 20% w/v PEG 8000 |
