5PET
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 122)
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 | 2013-03-10 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9200 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.616, 96.890, 58.179 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.090 - 1.720 |
| R-factor | 0.1928 |
| Rwork | 0.191 |
| R-free | 0.22040 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3g0l |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.018 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.1.29) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.090 | 29.090 | 1.750 |
| High resolution limit [Å] | 1.720 | 8.750 | 1.720 |
| Rmerge | 0.053 | 0.024 | 0.944 |
| Rmeas | 0.057 | 0.026 | 1.037 |
| Rpim | 0.022 | 0.010 | 0.419 |
| Total number of observations | 162207 | 1374 | 6814 |
| Number of reflections | 25119 | ||
| <I/σ(I)> | 18.4 | 61.5 | 1.9 |
| Completeness [%] | 99.2 | 97.5 | 87.8 |
| Redundancy | 6.5 | 6.2 | 5.5 |
| CC(1/2) | 0.999 | 1.000 | 0.755 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |
