5PYA
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 70)
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 | 127.784, 45.426, 83.508 |
| Unit cell angles | 90.00, 102.05, 90.00 |
Refinement procedure
| Resolution | 28.510 - 1.550 |
| R-factor | 0.1795 |
| Rwork | 0.178 |
| R-free | 0.20860 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.002 |
| 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] | 28.510 | 28.510 | 1.590 |
| High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
| Rmerge | 0.068 | 0.045 | 0.813 |
| Rmeas | 0.080 | 0.053 | 0.969 |
| Rpim | 0.043 | 0.029 | 0.520 |
| Total number of observations | 232297 | 2794 | 16253 |
| Number of reflections | 67169 | ||
| <I/σ(I)> | 10.3 | 29.6 | 1.6 |
| Completeness [%] | 98.4 | 98 | 96.6 |
| Redundancy | 3.5 | 3.5 | 3.4 |
| CC(1/2) | 0.997 | 0.994 | 0.539 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
