5S9C
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 | 2020-09-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9127 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 81.534, 27.235, 55.707 |
Unit cell angles | 90.00, 100.18, 90.00 |
Refinement procedure
Resolution | 54.830 - 1.140 |
R-factor | 0.1842 |
Rwork | 0.183 |
R-free | 0.21210 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5rji |
RMSD bond length | 0.009 |
RMSD bond angle | 1.596 |
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] | 54.840 | 54.840 | 1.160 |
High resolution limit [Å] | 1.140 | 6.240 | 1.140 |
Rmerge | 0.049 | 0.037 | 1.112 |
Rmeas | 0.060 | 0.048 | 1.573 |
Rpim | 0.034 | 0.029 | 1.112 |
Total number of observations | 93106 | 817 | 568 |
Number of reflections | 37488 | ||
<I/σ(I)> | 8.1 | 22.5 | 0.5 |
Completeness [%] | 84.4 | 99.8 | 24.2 |
Redundancy | 2.5 | 2.7 | 1.1 |
CC(1/2) | 0.997 | 0.995 | 0.513 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |