5RJV
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z57190020
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 | 2019-07-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.930, 27.320, 55.790 |
| Unit cell angles | 90.00, 99.79, 90.00 |
Refinement procedure
| Resolution | 40.370 - 1.450 |
| R-factor | 0.1989 |
| Rwork | 0.197 |
| R-free | 0.23640 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.810 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.370 | 40.370 | 1.490 |
| High resolution limit [Å] | 1.450 | 6.480 | 1.450 |
| Rmerge | 0.090 | 0.047 | 0.929 |
| Rmeas | 0.108 | 0.057 | 1.210 |
| Rpim | 0.060 | 0.032 | 0.766 |
| Total number of observations | 62592 | 753 | 3329 |
| Number of reflections | 21302 | ||
| <I/σ(I)> | 8.1 | 22.3 | 1.1 |
| Completeness [%] | 97.3 | 94.3 | 93.9 |
| Redundancy | 2.9 | 2.8 | 2.2 |
| CC(1/2) | 0.994 | 0.994 | 0.353 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
