5RJU
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z57261895
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 | 2019-07-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.892, 27.018, 55.595 |
| Unit cell angles | 90.00, 99.44, 90.00 |
Refinement procedure
| Resolution | 40.390 - 1.320 |
| R-factor | 0.196 |
| Rwork | 0.194 |
| R-free | 0.22950 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mb3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.820 |
| 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] | 40.390 | 40.390 | 1.390 |
| High resolution limit [Å] | 1.320 | 4.170 | 1.320 |
| Rmerge | 0.047 | 0.028 | 1.248 |
| Rmeas | 0.057 | 0.033 | 1.680 |
| Rpim | 0.032 | 0.018 | 1.116 |
| Total number of observations | 69750 | 3097 | 6325 |
| Number of reflections | 25600 | ||
| <I/σ(I)> | 9 | 36.1 | 0.5 |
| Completeness [%] | 89.4 | 99.4 | 86 |
| Redundancy | 2.7 | 3.2 | 1.8 |
| CC(1/2) | 0.999 | 0.998 | 0.492 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |
