5RK7
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z31721097
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97622 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 81.874, 27.106, 55.865 |
Unit cell angles | 90.00, 100.21, 90.00 |
Refinement procedure
Resolution | 35.650 - 1.304 |
R-factor | 0.1924 |
Rwork | 0.192 |
R-free | 0.20950 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3mb3 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.890 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.649 | 35.649 | 1.380 |
High resolution limit [Å] | 1.305 | 3.846 | 1.305 |
Rmeas | 0.035 | 0.023 | 0.579 |
Rpim | 0.014 | 0.009 | 0.287 |
Total number of observations | 152658 | 7743 | 4698 |
Number of reflections | 24684 | ||
<I/σ(I)> | 23 | 70.3 | 1.9 |
Completeness [%] | 88.0 | 99.8 | 37.4 |
Redundancy | 6.2 | 6.3 | 3.8 |
CC(1/2) | 1.000 | 0.999 | 0.911 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |