7FUY
PanDDA analysis group deposition -- PHIP in complex with Z1284554279
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 | 2022-09-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.976, 27.440, 56.290 |
| Unit cell angles | 90.00, 99.94, 90.00 |
Refinement procedure
| Resolution | 55.450 - 1.150 |
| R-factor | 0.1666 |
| Rwork | 0.165 |
| R-free | 0.18920 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7av9 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.572 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.470 | 55.470 | 1.170 |
| High resolution limit [Å] | 1.150 | 6.300 | 1.150 |
| Rmerge | 0.051 | 0.050 | 0.951 |
| Rmeas | 0.056 | 0.055 | 1.345 |
| Rpim | 0.023 | 0.023 | 0.951 |
| Total number of observations | 173485 | 1780 | 138 |
| Number of reflections | 29802 | ||
| <I/σ(I)> | 21.2 | 67.6 | 0.4 |
| Completeness [%] | 67.3 | 99.4 | 4.7 |
| Redundancy | 5.8 | 6 | 1.3 |
| CC(1/2) | 0.995 | 0.996 | 0.144 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
