5PXK
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 44)
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 | 127.396, 45.237, 83.101 |
| Unit cell angles | 90.00, 102.38, 90.00 |
Refinement procedure
| Resolution | 28.340 - 1.980 |
| R-factor | 0.1835 |
| Rwork | 0.181 |
| R-free | 0.23610 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.685 |
| 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] | 28.340 | 28.340 | 2.030 |
| High resolution limit [Å] | 1.980 | 8.850 | 1.980 |
| Rmerge | 0.130 | 0.031 | 0.795 |
| Rmeas | 0.156 | 0.037 | 0.953 |
| Rpim | 0.084 | 0.020 | 0.516 |
| Total number of observations | 105814 | 1252 | 7313 |
| Number of reflections | 31645 | ||
| <I/σ(I)> | 9.3 | 42.1 | 1.5 |
| Completeness [%] | 97.3 | 94.9 | 93.8 |
| Redundancy | 3.3 | 3.3 | 3.3 |
| CC(1/2) | 0.992 | 0.998 | 0.624 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
