5PGD
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 177)
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 | 83.174, 97.392, 58.051 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.030 - 1.790 |
| R-factor | 0.187 |
| Rwork | 0.186 |
| R-free | 0.21520 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3g0l |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.017 |
| 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] | 29.030 | 29.030 | 1.830 |
| High resolution limit [Å] | 1.790 | 8.960 | 1.790 |
| Rmerge | 0.088 | 0.034 | 0.585 |
| Rmeas | 0.096 | 0.037 | 0.684 |
| Rpim | 0.039 | 0.014 | 0.344 |
| Total number of observations | 124704 | 1281 | 2584 |
| Number of reflections | 22021 | ||
| <I/σ(I)> | 11 | 31.6 | 1.2 |
| Completeness [%] | 97.7 | 97.5 | 70.4 |
| Redundancy | 5.7 | 6 | 2.8 |
| CC(1/2) | 0.997 | 0.999 | 0.710 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |
