5QIE
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z2856434894
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 | 2018-01-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | I 4 |
Unit cell lengths | 97.677, 97.677, 80.414 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 69.070 - 1.340 |
R-factor | 0.1663 |
Rwork | 0.165 |
R-free | 0.19270 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2nzl |
RMSD bond length | 0.018 |
RMSD bond angle | 1.875 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 26.200 | 26.200 | 1.370 |
High resolution limit [Å] | 1.340 | 5.990 | 1.340 |
Rmerge | 0.050 | 0.027 | 0.638 |
Rmeas | 0.055 | 0.029 | 0.791 |
Rpim | 0.022 | 0.011 | 0.455 |
Total number of observations | 434343 | 6507 | 10274 |
Number of reflections | 80351 | ||
<I/σ(I)> | 19.4 | 63.9 | 1.5 |
Completeness [%] | 94.8 | 99 | 61.8 |
Redundancy | 5.4 | 6.6 | 2.7 |
CC(1/2) | 0.999 | 0.999 | 0.802 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.75 | 293 | 0.1M MIB pH 5.75 - 7.0, 27.5-35% PEG1000 |