5S98
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material
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 | 82.014, 26.567, 55.522 |
| Unit cell angles | 90.00, 100.16, 90.00 |
Refinement procedure
| Resolution | 54.650 - 1.100 |
| R-factor | 0.2183 |
| Rwork | 0.218 |
| R-free | 0.22440 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.830 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.640 | 54.640 | 1.120 |
| High resolution limit [Å] | 1.100 | 6.030 | 1.100 |
| Rmerge | 0.055 | 0.059 | 0.649 |
| Rmeas | 0.067 | 0.076 | 0.917 |
| Rpim | 0.038 | 0.046 | 0.649 |
| Total number of observations | 90841 | 926 | 159 |
| Number of reflections | 34548 | ||
| <I/σ(I)> | 10.9 | 19.2 | 1.7 |
| Completeness [%] | 71.6 | 98.8 | 6.4 |
| Redundancy | 2.6 | 2.8 | 1.1 |
| CC(1/2) | 0.991 | 0.973 | 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 |
