5RK2
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z54633859
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 | 81.848, 27.386, 55.836 |
Unit cell angles | 90.00, 100.14, 90.00 |
Refinement procedure
Resolution | 54.960 - 1.235 |
R-factor | 0.1931 |
Rwork | 0.192 |
R-free | 0.21200 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3mb3 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.860 |
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] | 35.620 | 35.620 | 1.341 |
High resolution limit [Å] | 1.259 | 3.833 | 1.259 |
Rmeas | 0.035 | 0.029 | 0.349 |
Rpim | 0.014 | 0.012 | 0.179 |
Total number of observations | 153836 | 7681 | 4146 |
Number of reflections | 25066 | ||
<I/σ(I)> | 25 | 59.5 | 2.4 |
Completeness [%] | 82.5 | 99 | 34.3 |
Redundancy | 6.1 | 6.1 | 3.3 |
CC(1/2) | 0.999 | 0.999 | 0.967 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |