5RK4
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z56791867
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 | 2019-07-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97622 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 81.598, 27.322, 55.985 |
Unit cell angles | 90.00, 99.96, 90.00 |
Refinement procedure
Resolution | 40.180 - 1.284 |
R-factor | 0.1979 |
Rwork | 0.197 |
R-free | 0.21960 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3mb3 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.840 |
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] | 40.184 | 40.184 | 1.346 |
High resolution limit [Å] | 1.287 | 3.737 | 1.287 |
Rmeas | 0.029 | 0.025 | 0.303 |
Rpim | 0.011 | 0.010 | 0.161 |
Total number of observations | 149835 | 8043 | 4090 |
Number of reflections | 25960 | ||
<I/σ(I)> | 29.6 | 73.7 | 3.1 |
Completeness [%] | 85.1 | 95.1 | 36.3 |
Redundancy | 5.8 | 6.2 | 3.1 |
CC(1/2) | 1.000 | 0.999 | 0.965 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |