5RKU
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z32367954
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-08-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.770, 27.290, 55.810 |
| Unit cell angles | 90.00, 100.13, 90.00 |
Refinement procedure
| Resolution | 40.250 - 1.400 |
| R-factor | 0.1894 |
| Rwork | 0.188 |
| R-free | 0.21880 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.790 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.250 | 40.250 | 1.440 |
| High resolution limit [Å] | 1.400 | 6.260 | 1.400 |
| Rmerge | 0.046 | 0.021 | 1.211 |
| Rmeas | 0.050 | 0.023 | 1.400 |
| Rpim | 0.020 | 0.009 | 0.686 |
| Total number of observations | 142390 | 1874 | 4864 |
| Number of reflections | 23153 | ||
| <I/σ(I)> | 16.7 | 56.6 | 0.9 |
| Completeness [%] | 95.3 | 98.5 | 69.5 |
| Redundancy | 6.1 | 6.3 | 3.9 |
| CC(1/2) | 0.999 | 1.000 | 0.607 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
