5RK9
PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z461898648
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 | 81.950, 27.220, 55.820 |
Unit cell angles | 90.00, 100.25, 90.00 |
Refinement procedure
Resolution | 40.320 - 1.480 |
R-factor | 0.1888 |
Rwork | 0.187 |
R-free | 0.21750 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3mb3 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.830 |
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] | 40.320 | 40.320 | 1.520 |
High resolution limit [Å] | 1.480 | 6.620 | 1.480 |
Rmerge | 0.076 | 0.038 | 1.449 |
Rmeas | 0.084 | 0.042 | 1.647 |
Rpim | 0.034 | 0.017 | 0.762 |
Total number of observations | 120372 | 1479 | 6135 |
Number of reflections | 20189 | ||
<I/σ(I)> | 12 | 38.5 | 1 |
Completeness [%] | 98.1 | 96.1 | 92.4 |
Redundancy | 6 | 5.9 | 4.4 |
CC(1/2) | 0.998 | 0.998 | 0.540 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 277 | 20% PEG 8000, 0.04M potassium phosphate |