5S93
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 | 81.848, 26.939, 55.551 |
| Unit cell angles | 90.00, 99.90, 90.00 |
Refinement procedure
| Resolution | 54.720 - 1.190 |
| R-factor | 0.1905 |
| Rwork | 0.189 |
| R-free | 0.21630 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.590 |
| 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] | 54.730 | 54.730 | 1.210 |
| High resolution limit [Å] | 1.190 | 6.520 | 1.190 |
| Rmerge | 0.058 | 0.048 | 0.822 |
| Rmeas | 0.070 | 0.058 | 1.163 |
| Rpim | 0.039 | 0.031 | 0.822 |
| Total number of observations | 88771 | 803 | 954 |
| Number of reflections | 35213 | ||
| <I/σ(I)> | 7.2 | 18.9 | 0.7 |
| Completeness [%] | 91.0 | 99.3 | 45 |
| Redundancy | 2.5 | 3 | 1.1 |
| CC(1/2) | 0.996 | 0.995 | 0.567 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
