5RKA
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z126932614
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 | 2019-07-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 82.360, 27.000, 55.560 |
| Unit cell angles | 90.00, 99.73, 90.00 |
Refinement procedure
| Resolution | 40.590 - 1.330 |
| R-factor | 0.1917 |
| Rwork | 0.190 |
| R-free | 0.22120 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.830 |
| 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] | 40.590 | 40.590 | 1.360 |
| High resolution limit [Å] | 1.330 | 5.950 | 1.330 |
| Rmerge | 0.034 | 0.021 | 0.995 |
| Rmeas | 0.037 | 0.023 | 1.172 |
| Rpim | 0.015 | 0.009 | 0.608 |
| Total number of observations | 147863 | 2127 | 3031 |
| Number of reflections | 24832 | ||
| <I/σ(I)> | 19.4 | 55.5 | 1 |
| Completeness [%] | 88.2 | 97.9 | 42.6 |
| Redundancy | 6 | 6.2 | 3.4 |
| CC(1/2) | 1.000 | 1.000 | 0.696 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
