5PXQ
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 50)
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 | 127.660, 45.350, 83.360 |
| Unit cell angles | 90.00, 102.23, 90.00 |
Refinement procedure
| Resolution | 40.730 - 1.620 |
| R-factor | 0.1725 |
| Rwork | 0.171 |
| R-free | 0.20260 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.954 |
| 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] | 40.730 | 40.730 | 1.660 |
| High resolution limit [Å] | 1.620 | 7.240 | 1.620 |
| Rmerge | 0.062 | 0.035 | 0.621 |
| Rmeas | 0.073 | 0.042 | 0.728 |
| Rpim | 0.038 | 0.022 | 0.377 |
| Total number of observations | 201236 | 2410 | 15404 |
| Number of reflections | 56431 | ||
| <I/σ(I)> | 12.2 | 37.5 | 2.1 |
| Completeness [%] | 95.0 | 97.7 | 96.2 |
| Redundancy | 3.6 | 3.4 | 3.7 |
| CC(1/2) | 0.998 | 0.996 | 0.727 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
