5QIF
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z31792168
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 | 2018-01-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | I 4 |
| Unit cell lengths | 97.780, 97.780, 81.268 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.140 - 1.200 |
| R-factor | 0.1641 |
| Rwork | 0.163 |
| R-free | 0.18290 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2nzl |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.639 |
| 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] | 26.330 | 26.330 | 1.230 |
| High resolution limit [Å] | 1.200 | 5.370 | 1.200 |
| Rmerge | 0.035 | 0.036 | 0.357 |
| Rmeas | 0.039 | 0.039 | 0.505 |
| Rpim | 0.015 | 0.016 | 0.357 |
| Total number of observations | 459004 | 8763 | 1482 |
| Number of reflections | 97888 | ||
| <I/σ(I)> | 25 | 57.1 | 1.4 |
| Completeness [%] | 82.2 | 99 | 15.7 |
| Redundancy | 4.7 | 6.4 | 1.1 |
| CC(1/2) | 0.999 | 0.996 | 0.787 |
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 |
