5RJS
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z285642082
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 | 82.410, 27.046, 55.646 |
| Unit cell angles | 90.00, 100.09, 90.00 |
Refinement procedure
| Resolution | 54.780 - 1.370 |
| R-factor | 0.2008 |
| Rwork | 0.199 |
| R-free | 0.23030 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.840 |
| 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] | 54.790 | 54.790 | 1.410 |
| High resolution limit [Å] | 1.370 | 6.130 | 1.370 |
| Rmerge | 0.084 | 0.042 | 0.900 |
| Rmeas | 0.104 | 0.051 | 1.211 |
| Rpim | 0.059 | 0.029 | 0.804 |
| Total number of observations | 71485 | 953 | 3419 |
| Number of reflections | 25527 | ||
| <I/σ(I)> | 7.2 | 16.5 | 1.3 |
| Completeness [%] | 99.0 | 99.8 | 95.3 |
| Redundancy | 2.8 | 2.9 | 1.9 |
| CC(1/2) | 0.955 | 0.995 | 0.118 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
