5RKQ
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1545196101
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 | 2019-07-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 82.150, 26.970, 55.640 |
| Unit cell angles | 90.00, 99.82, 90.00 |
Refinement procedure
| Resolution | 54.830 - 1.300 |
| R-factor | 0.1889 |
| Rwork | 0.188 |
| R-free | 0.21380 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.890 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.820 | 54.820 | 1.330 |
| High resolution limit [Å] | 1.300 | 5.810 | 1.300 |
| Rmerge | 0.039 | 0.022 | 0.587 |
| Rmeas | 0.048 | 0.027 | 0.790 |
| Rpim | 0.027 | 0.015 | 0.524 |
| Total number of observations | 81814 | 1092 | 3655 |
| Number of reflections | 29299 | ||
| <I/σ(I)> | 12.1 | 38 | 1.2 |
| Completeness [%] | 97.7 | 97.4 | 90 |
| Redundancy | 2.8 | 3 | 1.8 |
| CC(1/2) | 0.999 | 0.999 | 0.675 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
