5PYC
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 72)
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 | 127.690, 45.430, 83.440 |
| Unit cell angles | 90.00, 102.25, 90.00 |
Refinement procedure
| Resolution | 40.770 - 1.870 |
| R-factor | 0.1702 |
| Rwork | 0.168 |
| R-free | 0.20790 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.756 |
| 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] | 40.770 | 40.770 | 1.920 |
| High resolution limit [Å] | 1.870 | 8.360 | 1.870 |
| Rmerge | 0.073 | 0.042 | 0.576 |
| Rmeas | 0.087 | 0.050 | 0.682 |
| Rpim | 0.046 | 0.026 | 0.360 |
| Total number of observations | 130843 | 1614 | 9657 |
| Number of reflections | 37745 | ||
| <I/σ(I)> | 10.9 | 29.7 | 2.3 |
| Completeness [%] | 97.1 | 97.9 | 98 |
| Redundancy | 3.5 | 3.5 | 3.5 |
| CC(1/2) | 0.997 | 0.997 | 0.729 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
