5RJI
PanDDA analysis group deposition of ground-state model of PHIP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-09 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.712, 27.125, 55.930 |
| Unit cell angles | 90.00, 100.20, 90.00 |
Refinement procedure
| Resolution | 35.640 - 1.240 |
| R-factor | 0.1666 |
| Rwork | 0.166 |
| R-free | 0.18680 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.875 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.620 | 35.620 | 1.280 |
| High resolution limit [Å] | 1.240 | 5.410 | 1.240 |
| Rmerge | 0.030 | 0.025 | 0.124 |
| Rmeas | 0.033 | 0.028 | 0.167 |
| Rpim | 0.013 | 0.011 | 0.111 |
| Total number of observations | 151965 | 2590 | 413 |
| Number of reflections | 25085 | ||
| <I/σ(I)> | 29.8 | 53.2 | 4 |
| Completeness [%] | 72.8 | 91.9 | 9.1 |
| Redundancy | 6.1 | 6.2 | 1.7 |
| CC(1/2) | 0.999 | 0.999 | 0.973 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
