5PYD
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 73)
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 | 127.640, 45.360, 83.340 |
| Unit cell angles | 90.00, 102.31, 90.00 |
Refinement procedure
| Resolution | 42.630 - 2.020 |
| R-factor | 0.1653 |
| Rwork | 0.163 |
| R-free | 0.21500 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.740 |
| 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] | 42.630 | 42.630 | 2.070 |
| High resolution limit [Å] | 2.020 | 9.030 | 2.020 |
| Rmerge | 0.075 | 0.023 | 0.631 |
| Rmeas | 0.089 | 0.027 | 0.758 |
| Rpim | 0.048 | 0.014 | 0.413 |
| Total number of observations | 103042 | 1291 | 7214 |
| Number of reflections | 30275 | ||
| <I/σ(I)> | 13.9 | 56.5 | 2 |
| Completeness [%] | 98.0 | 98.8 | 96.6 |
| Redundancy | 3.4 | 3.4 | 3.3 |
| CC(1/2) | 0.998 | 0.999 | 0.650 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
