5RKI
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396
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 | 81.712, 27.319, 56.128 |
Unit cell angles | 90.00, 100.29, 90.00 |
Refinement procedure
Resolution | 35.670 - 1.268 |
R-factor | 0.1929 |
Rwork | 0.192 |
R-free | 0.21380 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3mb3 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.800 |
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] | 35.674 | 35.674 | 1.390 |
High resolution limit [Å] | 1.276 | 3.907 | 1.276 |
Rmeas | 0.044 | 0.026 | 0.547 |
Rpim | 0.017 | 0.010 | 0.285 |
Total number of observations | 140073 | 7419 | 3953 |
Number of reflections | 23705 | ||
<I/σ(I)> | 19.8 | 62.9 | 2.1 |
Completeness [%] | 85.3 | 99.7 | 37.2 |
Redundancy | 5.9 | 6.3 | 3.3 |
CC(1/2) | 1.000 | 1.000 | 0.883 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |