5S90
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 | 2020-08-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 82.214, 27.156, 55.636 |
| Unit cell angles | 90.00, 99.59, 90.00 |
Refinement procedure
| Resolution | 54.860 - 1.100 |
| R-factor | 0.1875 |
| Rwork | 0.186 |
| R-free | 0.20550 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.758 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.820 | 54.820 | 1.120 |
| High resolution limit [Å] | 1.100 | 6.020 | 1.100 |
| Rmerge | 0.057 | 0.056 | |
| Rmeas | 0.070 | 0.071 | |
| Rpim | 0.040 | 0.043 | |
| Total number of observations | 92512 | 958 | 158 |
| Number of reflections | 37886 | ||
| <I/σ(I)> | 9 | 16.9 | 1 |
| Completeness [%] | 76.4 | 99.8 | 6.5 |
| Redundancy | 2.4 | 2.8 | 1 |
| CC(1/2) | 0.994 | 0.981 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
