5QI4
PanDDA analysis group deposition -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000466a
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 | 34.030, 41.526, 111.083 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.600 - 1.200 |
R-factor | 0.1915 |
Rwork | 0.190 |
R-free | 0.21980 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4abl |
RMSD bond length | 0.008 |
RMSD bond angle | 1.217 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 55.540 | 55.540 | 1.270 |
High resolution limit [Å] | 1.200 | 3.800 | 1.200 |
Rmerge | 0.038 | 0.025 | 0.373 |
Rmeas | 0.041 | 0.027 | 0.440 |
Rpim | 0.017 | 0.011 | 0.227 |
Total number of observations | 267908 | 10149 | 24230 |
Number of reflections | 49710 | ||
<I/σ(I)> | 18.4 | 56.9 | 2.3 |
Completeness [%] | 99.3 | 99.7 | 97.5 |
Redundancy | 5.4 | 5.8 | 3.4 |
CC(1/2) | 0.999 | 0.999 | 0.925 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | 80 mM KBr, 30 % PEG2kMME |