5RKL
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1545196403
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97622 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 81.870, 27.210, 55.800 |
Unit cell angles | 90.00, 100.35, 90.00 |
Refinement procedure
Resolution | 54.890 - 1.360 |
R-factor | 0.1932 |
Rwork | 0.192 |
R-free | 0.21380 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3mb3 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.880 |
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] | 54.890 | 54.890 | 1.400 |
High resolution limit [Å] | 1.360 | 6.080 | 1.360 |
Rmerge | 0.057 | 0.040 | 0.823 |
Rmeas | 0.068 | 0.049 | 1.063 |
Rpim | 0.038 | 0.028 | 0.666 |
Total number of observations | 75842 | 881 | 3714 |
Number of reflections | 25974 | ||
<I/σ(I)> | 10.6 | 28.8 | 1 |
Completeness [%] | 98.5 | 91.5 | 96.6 |
Redundancy | 2.9 | 2.8 | 2 |
CC(1/2) | 0.997 | 0.997 | 0.572 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |