5RJW
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z256709556
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 | 82.048, 27.008, 55.989 |
| Unit cell angles | 90.00, 100.44, 90.00 |
Refinement procedure
| Resolution | 55.060 - 1.514 |
| R-factor | 0.1941 |
| Rwork | 0.192 |
| R-free | 0.24020 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.790 |
| 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] | 55.060 | 55.060 | 1.590 |
| High resolution limit [Å] | 1.510 | 4.770 | 1.510 |
| Rmerge | 0.108 | 0.050 | 1.638 |
| Rmeas | 0.131 | 0.060 | 2.083 |
| Rpim | 0.073 | 0.032 | 1.271 |
| Total number of observations | 53774 | 2076 | 7007 |
| Number of reflections | 17647 | ||
| <I/σ(I)> | 6.4 | 18.2 | 0.9 |
| Completeness [%] | 91.0 | 99.7 | 96.6 |
| Redundancy | 3 | 3.1 | 2.6 |
| CC(1/2) | 0.995 | 0.997 | 0.457 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
