5PFX
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 161)
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 | 82.522, 97.078, 58.207 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.100 - 1.900 |
| R-factor | 0.1858 |
| Rwork | 0.184 |
| R-free | 0.21320 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3g0l |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.936 |
| 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] | 29.100 | 29.100 | 1.940 |
| High resolution limit [Å] | 1.890 | 9.080 | 1.890 |
| Rmerge | 0.111 | 0.043 | 0.755 |
| Rmeas | 0.122 | 0.047 | 0.903 |
| Rpim | 0.050 | 0.018 | 0.479 |
| Total number of observations | 106129 | 1223 | 2289 |
| Number of reflections | 18576 | ||
| <I/σ(I)> | 9.3 | 27.7 | 1 |
| Completeness [%] | 97.8 | 97.4 | 69.5 |
| Redundancy | 5.7 | 6 | 2.7 |
| CC(1/2) | 0.996 | 0.999 | 0.526 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |
