5QIH
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z2697514548
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 | 2018-01-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | I 4 |
| Unit cell lengths | 97.460, 97.460, 80.520 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 68.910 - 1.330 |
| R-factor | 0.18 |
| Rwork | 0.179 |
| R-free | 0.19810 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2nzl |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.871 |
| 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] | 40.260 | 40.260 | 1.360 |
| High resolution limit [Å] | 1.330 | 5.950 | 1.330 |
| Rmerge | 0.045 | 0.027 | 0.658 |
| Rmeas | 0.050 | 0.029 | 0.860 |
| Rpim | 0.020 | 0.012 | 0.545 |
| Total number of observations | 437308 | 6261 | 9629 |
| Number of reflections | 84167 | ||
| <I/σ(I)> | 17.1 | 55.8 | 1.1 |
| Completeness [%] | 97.7 | 99.7 | 81.4 |
| Redundancy | 5.2 | 6.2 | 1.9 |
| CC(1/2) | 0.999 | 0.999 | 0.543 |
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 |
