5S91
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 | 2020-08-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.299, 26.852, 55.669 |
| Unit cell angles | 90.00, 100.93, 90.00 |
Refinement procedure
| Resolution | 39.940 - 1.290 |
| R-factor | 0.1836 |
| Rwork | 0.182 |
| R-free | 0.21110 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.552 |
| 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] | 39.910 | 39.910 | 1.310 |
| High resolution limit [Å] | 1.290 | 7.070 | 1.290 |
| Rmerge | 0.036 | 0.025 | 0.543 |
| Rmeas | 0.043 | 0.030 | 0.738 |
| Rpim | 0.025 | 0.017 | 0.496 |
| Total number of observations | 81122 | 628 | 2452 |
| Number of reflections | 29272 | ||
| <I/σ(I)> | 12.5 | 40.7 | 1.3 |
| Completeness [%] | 97.5 | 99.4 | 89.2 |
| Redundancy | 2.8 | 3 | 1.9 |
| CC(1/2) | 0.996 | 0.999 | 0.418 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
