5S94
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 | 2020-08-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.410, 27.004, 55.785 |
| Unit cell angles | 90.00, 100.39, 90.00 |
Refinement procedure
| Resolution | 54.870 - 1.200 |
| R-factor | 0.1881 |
| Rwork | 0.187 |
| R-free | 0.21230 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.607 |
| 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] | 54.870 | 54.870 | 1.220 |
| High resolution limit [Å] | 1.200 | 6.570 | 1.200 |
| Rmerge | 0.048 | 0.042 | 0.638 |
| Rmeas | 0.059 | 0.051 | 0.896 |
| Rpim | 0.033 | 0.029 | 0.628 |
| Total number of observations | 89503 | 775 | 1122 |
| Number of reflections | 34999 | ||
| <I/σ(I)> | 8.6 | 24.8 | 0.9 |
| Completeness [%] | 92.7 | 99.3 | 52.3 |
| Redundancy | 2.6 | 3 | 1.1 |
| CC(1/2) | 0.997 | 0.994 | 0.503 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
