5S96
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 | 2020-08-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 82.085, 26.613, 55.452 |
| Unit cell angles | 90.00, 100.13, 90.00 |
Refinement procedure
| Resolution | 54.590 - 1.170 |
| R-factor | 0.2113 |
| Rwork | 0.211 |
| R-free | 0.22320 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.810 |
| 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] | 54.570 | 54.570 | 1.190 |
| High resolution limit [Å] | 1.170 | 6.410 | 1.170 |
| Rmerge | 0.066 | 0.074 | 0.596 |
| Rmeas | 0.080 | 0.091 | 0.842 |
| Rpim | 0.044 | 0.052 | 0.596 |
| Total number of observations | 91234 | 830 | 824 |
| Number of reflections | 35680 | ||
| <I/σ(I)> | 7.8 | 18.2 | 1 |
| Completeness [%] | 88.9 | 99.8 | 39.7 |
| Redundancy | 2.6 | 3 | 1.1 |
| CC(1/2) | 0.992 | 0.979 | 0.541 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
