5S9J
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with starting material
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 | 2020-10-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9127 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 81.446, 26.757, 55.808 |
Unit cell angles | 90.00, 100.34, 90.00 |
Refinement procedure
Resolution | 54.900 - 1.150 |
R-factor | 0.2068 |
Rwork | 0.206 |
R-free | 0.22540 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5rji |
RMSD bond length | 0.008 |
RMSD bond angle | 0.840 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.910 | 54.910 | 1.170 |
High resolution limit [Å] | 1.150 | 6.300 | 1.150 |
Rmerge | 0.053 | 0.029 | 1.098 |
Rmeas | 0.065 | 0.035 | 1.553 |
Rpim | 0.036 | 0.019 | 1.098 |
Total number of observations | 94019 | 876 | 714 |
Number of reflections | 35016 | ||
<I/σ(I)> | 8.2 | 26.2 | 0.4 |
Completeness [%] | 82.7 | 99.8 | 28.8 |
Redundancy | 2.7 | 3 | 1.2 |
CC(1/2) | 0.998 | 0.998 | 0.213 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M POTASSIUM PHOSPHATE |