5PYI
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 78)
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 | 127.670, 45.540, 83.600 |
| Unit cell angles | 90.00, 101.87, 90.00 |
Refinement procedure
| Resolution | 39.060 - 2.290 |
| R-factor | 0.2896 |
| Rwork | 0.286 |
| R-free | 0.34890 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.420 |
| 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] | 39.060 | 39.060 | 2.350 |
| High resolution limit [Å] | 2.290 | 10.250 | 2.290 |
| Rmerge | 0.288 | 0.074 | 1.628 |
| Rmeas | 0.354 | 0.091 | 2.010 |
| Rpim | 0.203 | 0.052 | 1.158 |
| Total number of observations | 59275 | 662 | 3412 |
| Number of reflections | 19266 | ||
| <I/σ(I)> | 7 | 23.6 | 0.7 |
| Completeness [%] | 90.2 | 81.7 | 78.3 |
| Redundancy | 3.1 | 2.9 | 2.8 |
| CC(1/2) | 0.887 | 0.992 | 0.774 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
