5PYQ
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 86)
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 | 127.477, 45.339, 83.032 |
| Unit cell angles | 90.00, 102.17, 90.00 |
Refinement procedure
| Resolution | 28.380 - 1.970 |
| R-factor | 0.1817 |
| Rwork | 0.179 |
| R-free | 0.22800 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.680 |
| 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] | 28.380 | 28.380 | 2.020 |
| High resolution limit [Å] | 1.970 | 8.810 | 1.970 |
| Rmerge | 0.134 | 0.041 | 0.899 |
| Rmeas | 0.161 | 0.050 | 1.091 |
| Rpim | 0.087 | 0.028 | 0.607 |
| Total number of observations | 105914 | 1089 | 6338 |
| Number of reflections | 31907 | ||
| <I/σ(I)> | 9 | 34.7 | 1.4 |
| Completeness [%] | 96.3 | 84.3 | 85.8 |
| Redundancy | 3.3 | 3.1 | 3 |
| CC(1/2) | 0.991 | 0.995 | 0.490 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
