5RKW
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z27678561
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 | 2019-08-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97622 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 81.580, 27.180, 55.830 |
Unit cell angles | 90.00, 100.01, 90.00 |
Refinement procedure
Resolution | 54.980 - 1.242 |
R-factor | 0.1911 |
Rwork | 0.190 |
R-free | 0.20970 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3mb3 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.810 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.3 (29-NOV-2019)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.980 | 54.980 | 1.280 |
High resolution limit [Å] | 1.240 | 5.420 | 1.240 |
Rmerge | 0.030 | 0.032 | 0.222 |
Rmeas | 0.033 | 0.036 | 0.298 |
Rpim | 0.013 | 0.016 | 0.197 |
Total number of observations | 150989 | 2571 | 493 |
Number of reflections | 26102 | ||
<I/σ(I)> | 32.8 | 59.3 | 3.2 |
Completeness [%] | 75.9 | 97.2 | 10.2 |
Redundancy | 5.8 | 5.8 | 1.9 |
CC(1/2) | 0.999 | 0.995 | 0.921 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |