8BW3
PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
Replaces: 5S9HExperimental 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 | 81.957, 26.805, 55.183 |
| Unit cell angles | 90.00, 99.66, 90.00 |
Refinement procedure
| Resolution | 54.400 - 1.300 |
| Rwork | 0.207 |
| R-free | 0.24220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7av9 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.445 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.400 | 1.320 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Number of reflections | 28411 | 1239 |
| <I/σ(I)> | 9.1 | 0.6 |
| Completeness [%] | 96.7 | 87.3 |
| Redundancy | 2.9 | |
| CC(1/2) | 0.996 | 0.417 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277.5 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
