5S8X
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 | 2019-05-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9159 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.188, 26.920, 56.125 |
| Unit cell angles | 90.00, 100.53, 90.00 |
Refinement procedure
| Resolution | 55.180 - 1.150 |
| R-factor | 0.1939 |
| Rwork | 0.193 |
| R-free | 0.20680 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.008 |
| 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 (18-SEP-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.180 | 55.180 | 1.180 |
| High resolution limit [Å] | 1.150 | 5.140 | 1.150 |
| Rmerge | 0.026 | 0.023 | 0.121 |
| Rmeas | 0.032 | 0.028 | 0.172 |
| Rpim | 0.018 | 0.016 | 0.121 |
| Total number of observations | 81044 | 1581 | 256 |
| Number of reflections | 31660 | ||
| <I/σ(I)> | 17.7 | 42.3 | 1.5 |
| Completeness [%] | 74.1 | 98.9 | 8.1 |
| Redundancy | 2.6 | 3 | 1 |
| CC(1/2) | 0.999 | 0.995 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
