5S9D
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 | 2020-09-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9127 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.269, 27.125, 55.640 |
| Unit cell angles | 90.00, 100.13, 90.00 |
Refinement procedure
| Resolution | 54.770 - 1.190 |
| R-factor | 0.1837 |
| Rwork | 0.183 |
| R-free | 0.20420 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.709 |
| 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] | 54.760 | 54.760 | 1.210 |
| High resolution limit [Å] | 1.190 | 6.520 | 1.190 |
| Rmerge | 0.046 | 0.040 | 1.232 |
| Rmeas | 0.057 | 0.052 | 1.737 |
| Rpim | 0.033 | 0.033 | 1.224 |
| Total number of observations | 90606 | 753 | 1032 |
| Number of reflections | 34986 | ||
| <I/σ(I)> | 8.3 | 24.4 | 0.4 |
| Completeness [%] | 90.6 | 99.1 | 48.3 |
| Redundancy | 2.6 | 2.8 | 1.2 |
| CC(1/2) | 0.996 | 0.984 | 0.228 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
