5QHZ
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000385a
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 | 34.399, 41.583, 111.380 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.750 - 1.150 |
R-factor | 0.1413 |
Rwork | 0.140 |
R-free | 0.17400 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4abl |
RMSD bond length | 0.014 |
RMSD bond angle | 1.487 |
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] | 29.270 | 29.270 | 1.180 |
High resolution limit [Å] | 1.150 | 5.140 | 1.150 |
Rmerge | 0.043 | 0.027 | 0.555 |
Rmeas | 0.048 | 0.029 | 0.718 |
Rpim | 0.020 | 0.012 | 0.446 |
Total number of observations | 286310 | 4197 | 5953 |
Number of reflections | 56329 | ||
<I/σ(I)> | 19.5 | 60.7 | 1.4 |
Completeness [%] | 97.1 | 99.2 | 75.4 |
Redundancy | 5.1 | 5.5 | 1.9 |
CC(1/2) | 0.999 | 0.999 | 0.682 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | 80 mM KBr, 30 % PEG2kMME |