5PZ3
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 99)
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 | 2015-04-02 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9200 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 127.740, 45.450, 83.500 |
| Unit cell angles | 90.00, 102.05, 90.00 |
Refinement procedure
| Resolution | 40.830 - 1.930 |
| R-factor | 0.1793 |
| Rwork | 0.177 |
| R-free | 0.22560 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.749 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.830 | 40.830 | 1.980 |
| High resolution limit [Å] | 1.930 | 8.630 | 1.930 |
| Rmerge | 0.106 | 0.044 | 0.699 |
| Rmeas | 0.126 | 0.053 | 0.837 |
| Rpim | 0.068 | 0.028 | 0.453 |
| Total number of observations | 115664 | 1384 | 8357 |
| Number of reflections | 33999 | ||
| <I/σ(I)> | 9.8 | 32 | 1.9 |
| Completeness [%] | 95.7 | 93.6 | 95.9 |
| Redundancy | 3.4 | 3.3 | 3.3 |
| CC(1/2) | 0.995 | 0.996 | 0.653 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
