5S8W
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
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 | 2019-04-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9159 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 81.690, 27.140, 55.900 |
| Unit cell angles | 90.00, 100.12, 90.00 |
Refinement procedure
| Resolution | 35.610 - 1.200 |
| R-factor | 0.1715 |
| Rwork | 0.170 |
| R-free | 0.19590 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5rji |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.681 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.580 | 35.580 | 1.230 |
| High resolution limit [Å] | 1.200 | 5.370 | 1.200 |
| Rmerge | 0.025 | 0.022 | 0.443 |
| Rmeas | 0.030 | 0.027 | 0.626 |
| Rpim | 0.017 | 0.015 | 0.443 |
| Total number of observations | 81274 | 1320 | 887 |
| Number of reflections | 29693 | ||
| <I/σ(I)> | 18.4 | 45 | 1 |
| Completeness [%] | 78.1 | 96 | 23.7 |
| Redundancy | 2.7 | 2.9 | 1.4 |
| CC(1/2) | 0.999 | 0.999 | 0.675 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |
