5S8U
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 | 2019-04-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9159 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.640, 27.130, 55.910 |
| Unit cell angles | 90.00, 100.13, 90.00 |
Refinement procedure
| Resolution | 55.040 - 1.330 |
| R-factor | 0.1865 |
| Rwork | 0.185 |
| R-free | 0.22250 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.566 |
| 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] | 55.040 | 55.040 | 1.360 |
| High resolution limit [Å] | 1.330 | 5.950 | 1.330 |
| Rmerge | 0.032 | 0.017 | 0.567 |
| Rmeas | 0.039 | 0.020 | 0.772 |
| Rpim | 0.022 | 0.012 | 0.521 |
| Total number of observations | 70270 | 930 | 3063 |
| Number of reflections | 25917 | ||
| <I/σ(I)> | 16.5 | 51.3 | 1.2 |
| Completeness [%] | 92.1 | 95.3 | 79.5 |
| Redundancy | 2.7 | 2.7 | 1.9 |
| CC(1/2) | 0.992 | 0.999 | 0.626 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
