5QHW
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000347a
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 | 2017-03-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 34.067, 41.417, 110.996 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.560 - 1.120 |
R-factor | 0.1383 |
Rwork | 0.137 |
R-free | 0.16960 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4abl |
RMSD bond length | 0.015 |
RMSD bond angle | 1.538 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.030 | 29.030 | 1.150 |
High resolution limit [Å] | 1.120 | 5.010 | 1.120 |
Rmerge | 0.034 | 0.023 | 0.293 |
Rmeas | 0.037 | 0.026 | 0.396 |
Rpim | 0.015 | 0.011 | 0.263 |
Total number of observations | 285010 | 4415 | 4163 |
Number of reflections | 55727 | ||
<I/σ(I)> | 22.2 | 67.5 | 2.1 |
Completeness [%] | 90.9 | 99.2 | 44.1 |
Redundancy | 5.1 | 5.5 | 2.1 |
CC(1/2) | 1.000 | 0.999 | 0.915 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | 80 mM KBr, 30 % PEG2kMME |