5RJY
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z383325512
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 82.060, 27.230, 55.770 |
| Unit cell angles | 90.00, 100.01, 90.00 |
Refinement procedure
| Resolution | 40.410 - 1.250 |
| R-factor | 0.1936 |
| Rwork | 0.193 |
| R-free | 0.21310 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.850 |
| 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] | 40.410 | 40.410 | 1.280 |
| High resolution limit [Å] | 1.250 | 5.590 | 1.250 |
| Rmerge | 0.031 | 0.025 | 0.915 |
| Rmeas | 0.034 | 0.028 | 1.173 |
| Rpim | 0.013 | 0.012 | 0.718 |
| Total number of observations | 154156 | 2531 | 698 |
| Number of reflections | 25580 | ||
| <I/σ(I)> | 23.4 | 55.8 | 0.9 |
| Completeness [%] | 75.3 | 97.2 | 12.9 |
| Redundancy | 6 | 6.1 | 2.2 |
| CC(1/2) | 0.999 | 0.997 | 0.494 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
