5PCQ
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 47)
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 | 82.497, 97.451, 58.280 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.140 - 2.290 |
| R-factor | 0.2015 |
| Rwork | 0.200 |
| R-free | 0.23820 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3g0l |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.719 |
| 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] | 29.140 | 29.140 | 2.370 |
| High resolution limit [Å] | 2.290 | 8.880 | 2.290 |
| Rmerge | 0.204 | 0.039 | 1.099 |
| Rmeas | 0.223 | 0.043 | 1.233 |
| Rpim | 0.089 | 0.016 | 0.543 |
| Total number of observations | 67155 | 1338 | 4186 |
| Number of reflections | 10653 | ||
| <I/σ(I)> | 9.3 | 27.5 | 1.9 |
| Completeness [%] | 98.1 | 97.6 | 85.7 |
| Redundancy | 6.3 | 6.2 | 4.7 |
| CC(1/2) | 0.987 | 0.999 | 0.607 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |
