5S9J
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 | 2020-10-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9127 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.446, 26.757, 55.808 |
| Unit cell angles | 90.00, 100.34, 90.00 |
Refinement procedure
| Resolution | 54.900 - 1.150 |
| R-factor | 0.2068 |
| Rwork | 0.206 |
| R-free | 0.22540 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.840 |
| 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] | 54.910 | 54.910 | 1.170 |
| High resolution limit [Å] | 1.150 | 6.300 | 1.150 |
| Rmerge | 0.053 | 0.029 | 1.098 |
| Rmeas | 0.065 | 0.035 | 1.553 |
| Rpim | 0.036 | 0.019 | 1.098 |
| Total number of observations | 94019 | 876 | 714 |
| Number of reflections | 35016 | ||
| <I/σ(I)> | 8.2 | 26.2 | 0.4 |
| Completeness [%] | 82.7 | 99.8 | 28.8 |
| Redundancy | 2.7 | 3 | 1.2 |
| CC(1/2) | 0.998 | 0.998 | 0.213 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
