5S9G
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material
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 | 2020-09-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9127 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.442, 26.703, 55.711 |
| Unit cell angles | 90.00, 100.61, 90.00 |
Refinement procedure
| Resolution | 54.760 - 1.091 |
| R-factor | 0.1972 |
| Rwork | 0.196 |
| R-free | 0.21720 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.820 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.750 | 54.750 | 1.110 |
| High resolution limit [Å] | 1.090 | 5.970 | 1.090 |
| Rmerge | 0.051 | 0.043 | 0.579 |
| Rmeas | 0.062 | 0.054 | 0.819 |
| Rpim | 0.036 | 0.033 | 0.579 |
| Total number of observations | 93075 | 955 | 119 |
| Number of reflections | 36049 | ||
| <I/σ(I)> | 8.6 | 21.4 | |
| Completeness [%] | 72.8 | 99.8 | 4.8 |
| Redundancy | 2.6 | 2.8 | 1 |
| CC(1/2) | 0.995 | 0.993 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
