5PCI
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 39)
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 | 81.330, 96.613, 57.758 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.880 - 1.880 |
| R-factor | 0.176 |
| Rwork | 0.174 |
| R-free | 0.20700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3g0l |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.987 |
| 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] | 28.880 | 28.880 | 1.930 |
| High resolution limit [Å] | 1.880 | 8.630 | 1.880 |
| Rmerge | 0.061 | 0.032 | 0.780 |
| Rmeas | 0.066 | 0.035 | 0.850 |
| Rpim | 0.026 | 0.014 | 0.332 |
| Total number of observations | 123097 | 1382 | 7924 |
| Number of reflections | 18680 | ||
| <I/σ(I)> | 17.9 | 53.7 | 2.1 |
| Completeness [%] | 99.5 | 97.7 | 96.5 |
| Redundancy | 6.6 | 6.1 | 6.3 |
| CC(1/2) | 0.999 | 0.998 | 0.847 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |
