9WNX
beta-lactoglobulin in complex with Perfluorooctanesulfonic acid (PFOS)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-01-05 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 53.360, 53.360, 110.197 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 23.116 - 2.500 |
| Rwork | 0.195 |
| R-free | 0.26130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AlphaFold |
| RMSD bond length | 0.008 |
| RMSD bond angle | 2.107 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.750 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.159 | |
| Number of reflections | 6720 | 742 |
| <I/σ(I)> | 14.6 | 1.5 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 18.83 | 13.84 |
| CC(1/2) | 0.538 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293.15 | 1.8 M sodium phosphate monobasic monohydrate and potassium phosphate dibasic at pH 8.2 |
