5RKM
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z2017168803
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 | 81.490, 27.030, 55.830 |
| Unit cell angles | 90.00, 100.60, 90.00 |
Refinement procedure
| Resolution | 29.840 - 1.280 |
| R-factor | 0.1891 |
| Rwork | 0.188 |
| R-free | 0.21850 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.900 |
| 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] | 29.840 | 29.840 | 1.310 |
| High resolution limit [Å] | 1.280 | 5.720 | 1.280 |
| Rmerge | 0.057 | 0.037 | 0.713 |
| Rmeas | 0.069 | 0.045 | 0.964 |
| Rpim | 0.039 | 0.025 | 0.644 |
| Total number of observations | 81715 | 1109 | 2997 |
| Number of reflections | 29723 | ||
| <I/σ(I)> | 11.7 | 31.5 | 1.2 |
| Completeness [%] | 95.5 | 97.6 | 80.9 |
| Redundancy | 2.7 | 2.9 | 1.6 |
| CC(1/2) | 0.996 | 0.997 | 0.490 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
