5PD6
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 62)
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 | 82.259, 97.044, 58.022 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.010 - 2.010 |
| R-factor | 0.1956 |
| Rwork | 0.194 |
| R-free | 0.23430 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3g0l |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.838 |
| 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] | 29.010 | 29.010 | 2.060 |
| High resolution limit [Å] | 2.010 | 8.980 | 2.010 |
| Rmerge | 0.186 | 0.193 | 1.270 |
| Rmeas | 0.203 | 0.209 | 1.412 |
| Rpim | 0.080 | 0.079 | 0.602 |
| Total number of observations | 92681 | 1281 | 4761 |
| Number of reflections | 15633 | ||
| <I/σ(I)> | 8.2 | 19.9 | 1.5 |
| Completeness [%] | 98.6 | 97.5 | 85.8 |
| Redundancy | 5.9 | 6.2 | 4.9 |
| CC(1/2) | 0.991 | 0.988 | 0.696 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 30% PEG600 -- 0.1M MES pH 6.0 |
