5S9A
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 | 2020-09-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9127 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.233, 26.994, 55.757 |
| Unit cell angles | 90.00, 100.34, 90.00 |
Refinement procedure
| Resolution | 54.850 - 1.360 |
| R-factor | 0.1899 |
| Rwork | 0.188 |
| R-free | 0.21740 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.516 |
| 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] | 54.850 | 54.850 | 1.380 |
| High resolution limit [Å] | 1.360 | 7.450 | 1.360 |
| Rmerge | 0.094 | 0.045 | 1.215 |
| Rmeas | 0.114 | 0.054 | 1.596 |
| Rpim | 0.064 | 0.029 | 1.024 |
| Total number of observations | 75720 | 566 | 2584 |
| Number of reflections | 25842 | ||
| <I/σ(I)> | 5.2 | 16.7 | 0.5 |
| Completeness [%] | 99.5 | 99.7 | 97.9 |
| Redundancy | 2.9 | 3.1 | 2.1 |
| CC(1/2) | 0.994 | 0.996 | 0.254 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
