5PX5
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 29)
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 | 127.610, 45.360, 83.200 |
| Unit cell angles | 90.00, 102.31, 90.00 |
Refinement procedure
| Resolution | 40.640 - 1.740 |
| R-factor | 0.1698 |
| Rwork | 0.168 |
| R-free | 0.20460 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.816 |
| 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] | 40.640 | 40.640 | 1.790 |
| High resolution limit [Å] | 1.740 | 7.780 | 1.740 |
| Rmerge | 0.061 | 0.025 | 0.682 |
| Rmeas | 0.072 | 0.030 | 0.802 |
| Rpim | 0.038 | 0.016 | 0.417 |
| Total number of observations | 161765 | 1969 | 12180 |
| Number of reflections | 45531 | ||
| <I/σ(I)> | 14.4 | 52.1 | 2 |
| Completeness [%] | 95.1 | 97.3 | 96.5 |
| Redundancy | 3.6 | 3.5 | 3.6 |
| CC(1/2) | 0.999 | 0.999 | 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 |
