5PG8
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 172)
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 | 81.743, 96.544, 57.701 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.850 - 1.690 |
| R-factor | 0.189 |
| Rwork | 0.188 |
| R-free | 0.21780 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3g0l |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.951 |
| 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] | 28.850 | 28.850 | 1.720 |
| High resolution limit [Å] | 1.690 | 8.950 | 1.690 |
| Rmerge | 0.051 | 0.019 | 0.622 |
| Rmeas | 0.056 | 0.021 | 0.766 |
| Rpim | 0.023 | 0.008 | 0.436 |
| Total number of observations | 136998 | 1261 | 2102 |
| Number of reflections | 25093 | ||
| <I/σ(I)> | 16.1 | 59.5 | 1.1 |
| Completeness [%] | 96.9 | 97.4 | 72.4 |
| Redundancy | 5.5 | 6.2 | 2.2 |
| CC(1/2) | 0.999 | 1.000 | 0.586 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |
