5RK6
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194394
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 | 2019-07-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.475, 27.180, 56.076 |
| Unit cell angles | 90.00, 100.28, 90.00 |
Refinement procedure
| Resolution | 55.180 - 1.241 |
| R-factor | 0.1848 |
| Rwork | 0.183 |
| R-free | 0.21110 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.860 |
| 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] | 55.200 | 55.200 | 1.270 |
| High resolution limit [Å] | 1.240 | 5.550 | 1.240 |
| Rmerge | 0.048 | 0.038 | 0.745 |
| Rmeas | 0.053 | 0.042 | 1.027 |
| Rpim | 0.021 | 0.017 | 0.704 |
| Total number of observations | 150299 | 2649 | 358 |
| Number of reflections | 26251 | ||
| <I/σ(I)> | 14.6 | 37.7 | 0.8 |
| Completeness [%] | 76.0 | 98.4 | 8.5 |
| Redundancy | 5.7 | 6.2 | 1.7 |
| CC(1/2) | 0.997 | 0.998 | 0.620 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
