5QIB
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with FMOPL000388a
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 | 2017-10-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | I 4 |
| Unit cell lengths | 97.996, 97.996, 81.741 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.290 - 1.480 |
| R-factor | 0.1885 |
| Rwork | 0.187 |
| R-free | 0.20860 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2nzl |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.668 |
| 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] | 26.430 | 26.430 | 1.520 |
| High resolution limit [Å] | 1.480 | 6.610 | 1.480 |
| Rmerge | 0.038 | 0.026 | 0.510 |
| Rmeas | 0.042 | 0.028 | 0.586 |
| Rpim | 0.016 | 0.011 | 0.281 |
| Total number of observations | 385802 | 4828 | 19016 |
| Number of reflections | 64140 | ||
| <I/σ(I)> | 24.5 | 67.1 | 2.4 |
| Completeness [%] | 99.4 | 98.7 | 97.2 |
| Redundancy | 6 | 6.5 | 4.1 |
| CC(1/2) | 0.999 | 0.999 | 0.880 |
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 |
