5PYP
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 85)
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 | 127.650, 45.480, 83.310 |
| Unit cell angles | 90.00, 101.94, 90.00 |
Refinement procedure
| Resolution | 39.000 - 1.630 |
| R-factor | 0.178 |
| Rwork | 0.176 |
| R-free | 0.20850 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.007 |
| 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] | 39.000 | 39.000 | 1.670 |
| High resolution limit [Å] | 1.630 | 7.290 | 1.630 |
| Rmerge | 0.047 | 0.029 | 0.527 |
| Rmeas | 0.056 | 0.034 | 0.623 |
| Rpim | 0.030 | 0.018 | 0.328 |
| Total number of observations | 199119 | 2412 | 14973 |
| Number of reflections | 57730 | ||
| <I/σ(I)> | 15.8 | 50.3 | 2.3 |
| Completeness [%] | 98.5 | 97.9 | 99.4 |
| Redundancy | 3.4 | 3.4 | 3.5 |
| CC(1/2) | 0.999 | 0.998 | 0.762 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
