5PE1
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 94)
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 | 82.290, 96.598, 57.962 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.980 - 1.910 |
| R-factor | 0.1761 |
| Rwork | 0.174 |
| R-free | 0.21820 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3g0l |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.862 |
| 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] | 28.980 | 28.980 | 1.950 |
| High resolution limit [Å] | 1.910 | 8.950 | 1.910 |
| Rmerge | 0.069 | 0.034 | 0.686 |
| Rmeas | 0.075 | 0.037 | 0.755 |
| Rpim | 0.029 | 0.014 | 0.308 |
| Total number of observations | 116201 | 1248 | 6113 |
| Number of reflections | 18227 | ||
| <I/σ(I)> | 16.4 | 52.4 | 2 |
| Completeness [%] | 99.3 | 97 | 93.8 |
| Redundancy | 6.4 | 6 | 5.4 |
| CC(1/2) | 0.999 | 0.999 | 0.869 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |
