5QIC
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z30620520
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 | 2017-12-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | I 4 |
| Unit cell lengths | 97.590, 97.590, 80.870 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.010 - 1.340 |
| R-factor | 0.1896 |
| Rwork | 0.189 |
| R-free | 0.20610 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2nzl |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.797 |
| 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] | 48.790 | 48.790 | 1.370 |
| High resolution limit [Å] | 1.340 | 5.990 | 1.340 |
| Rmerge | 0.047 | 0.025 | 0.712 |
| Rmeas | 0.052 | 0.027 | 0.885 |
| Rpim | 0.021 | 0.011 | 0.513 |
| Total number of observations | 440078 | 6530 | 10880 |
| Number of reflections | 81913 | ||
| <I/σ(I)> | 18.1 | 63.3 | 1.2 |
| Completeness [%] | 96.6 | 99.8 | 73.2 |
| Redundancy | 5.4 | 6.6 | 2.4 |
| CC(1/2) | 0.999 | 0.997 | 0.604 |
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 |
