5S97
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 | 2020-08-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9126 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 81.425, 27.154, 55.903 |
Unit cell angles | 90.00, 100.37, 90.00 |
Refinement procedure
Resolution | 54.990 - 1.150 |
R-factor | 0.1787 |
Rwork | 0.177 |
R-free | 0.20590 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5rji |
RMSD bond length | 0.010 |
RMSD bond angle | 1.657 |
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] | 54.990 | 54.990 | 1.170 |
High resolution limit [Å] | 1.150 | 6.300 | 1.150 |
Rmerge | 0.065 | 0.067 | 0.512 |
Rmeas | 0.079 | 0.082 | 0.724 |
Rpim | 0.044 | 0.046 | 0.512 |
Total number of observations | 92996 | 874 | 630 |
Number of reflections | 37258 | ||
<I/σ(I)> | 7.1 | 17.1 | 0.6 |
Completeness [%] | 86.3 | 99.8 | 29.3 |
Redundancy | 2.5 | 2.9 | 1 |
CC(1/2) | 0.994 | 0.990 | 0.717 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |