5S8Y
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-03-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 80.945, 27.217, 55.874 |
| Unit cell angles | 90.00, 99.91, 90.00 |
Refinement procedure
| Resolution | 55.040 - 1.240 |
| R-factor | 0.1744 |
| Rwork | 0.173 |
| R-free | 0.20270 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.632 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.090 | 55.090 | 1.260 |
| High resolution limit [Å] | 1.240 | 3.370 | 1.240 |
| Rmerge | 0.058 | 0.042 | 0.477 |
| Number of reflections | 27758 | ||
| <I/σ(I)> | 10.9 | 34.7 | 0.5 |
| Completeness [%] | 80.7 | 99.7 | 20 |
| CC(1/2) | 1.000 | 1.000 | 0.510 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
