5S9C
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 | 81.534, 27.235, 55.707 |
| Unit cell angles | 90.00, 100.18, 90.00 |
Refinement procedure
| Resolution | 54.830 - 1.140 |
| R-factor | 0.1842 |
| Rwork | 0.183 |
| R-free | 0.21210 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.596 |
| 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] | 54.840 | 54.840 | 1.160 |
| High resolution limit [Å] | 1.140 | 6.240 | 1.140 |
| Rmerge | 0.049 | 0.037 | 1.112 |
| Rmeas | 0.060 | 0.048 | 1.573 |
| Rpim | 0.034 | 0.029 | 1.112 |
| Total number of observations | 93106 | 817 | 568 |
| Number of reflections | 37488 | ||
| <I/σ(I)> | 8.1 | 22.5 | 0.5 |
| Completeness [%] | 84.4 | 99.8 | 24.2 |
| Redundancy | 2.5 | 2.7 | 1.1 |
| CC(1/2) | 0.997 | 0.995 | 0.513 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
