5RKJ
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z373768898
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 | 81.610, 27.050, 55.730 |
| Unit cell angles | 90.00, 100.26, 90.00 |
Refinement procedure
| Resolution | 54.840 - 1.460 |
| R-factor | 0.1779 |
| Rwork | 0.176 |
| R-free | 0.20900 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.860 |
| 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] | 54.840 | 54.840 | 1.500 |
| High resolution limit [Å] | 1.460 | 6.530 | 1.460 |
| Rmerge | 0.053 | 0.018 | 0.905 |
| Rmeas | 0.064 | 0.022 | 1.145 |
| Rpim | 0.035 | 0.012 | 0.692 |
| Total number of observations | 65393 | 780 | 3936 |
| Number of reflections | 21080 | ||
| <I/σ(I)> | 11.7 | 41.5 | 1.1 |
| Completeness [%] | 99.5 | 97.8 | 99.1 |
| Redundancy | 3.1 | 2.9 | 2.5 |
| CC(1/2) | 0.999 | 0.999 | 0.537 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
