5PYX
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 93)
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 | 127.722, 45.586, 83.578 |
| Unit cell angles | 90.00, 101.68, 90.00 |
Refinement procedure
| Resolution | 28.610 - 1.570 |
| R-factor | 0.2228 |
| Rwork | 0.221 |
| R-free | 0.25330 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.837 |
| 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] | 28.610 | 28.610 | 1.610 |
| High resolution limit [Å] | 1.570 | 7.020 | 1.570 |
| Rmerge | 0.078 | 0.024 | 0.790 |
| Rmeas | 0.093 | 0.028 | 0.928 |
| Rpim | 0.050 | 0.015 | 0.482 |
| Total number of observations | 214987 | 2764 | 16705 |
| Number of reflections | 62557 | ||
| <I/σ(I)> | 14 | 58.5 | 1.9 |
| Completeness [%] | 94.7 | 97 | 95.7 |
| Redundancy | 3.4 | 3.5 | 3.6 |
| CC(1/2) | 0.996 | 0.999 | 0.600 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
