9WNW
beta-lactoglobulin in complex with Perfluorodecanoic acid (PFDA)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-12-13 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 53.023, 53.023, 111.157 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 22.495 - 2.000 |
| Rwork | 0.189 |
| R-free | 0.23840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AlphaFold |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.974 |
| 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] | 28.840 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 12824 | 943 |
| <I/σ(I)> | 23.9 | 4.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 14.39 | 10.95 |
| CC(1/2) | 1.000 | 0.903 |
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 |
