5RKK
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z275181224
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 | 2019-07-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.760, 27.050, 55.480 |
| Unit cell angles | 90.00, 99.73, 90.00 |
Refinement procedure
| Resolution | 40.290 - 1.430 |
| R-factor | 0.1935 |
| Rwork | 0.192 |
| R-free | 0.22840 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| 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 (29-NOV-2019)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.290 | 40.290 | 1.470 |
| High resolution limit [Å] | 1.430 | 6.400 | 1.430 |
| Rmerge | 0.057 | 0.038 | 0.893 |
| Rmeas | 0.070 | 0.047 | 1.142 |
| Rpim | 0.039 | 0.026 | 0.702 |
| Total number of observations | 67504 | 784 | 3701 |
| Number of reflections | 22184 | ||
| <I/σ(I)> | 10 | 26.7 | 1 |
| Completeness [%] | 98.8 | 95.3 | 97.2 |
| Redundancy | 3 | 2.9 | 2.3 |
| CC(1/2) | 0.997 | 0.995 | 0.583 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
