5PWE
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 1)
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 | 127.725, 45.372, 83.320 |
| Unit cell angles | 90.00, 102.17, 90.00 |
Refinement procedure
| Resolution | 28.450 - 1.690 |
| R-factor | 0.1717 |
| Rwork | 0.170 |
| R-free | 0.20130 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.847 |
| 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] | 28.450 | 28.450 | 1.730 |
| High resolution limit [Å] | 1.690 | 7.550 | 1.690 |
| Rmerge | 0.076 | 0.039 | 0.740 |
| Rmeas | 0.091 | 0.046 | 0.873 |
| Rpim | 0.048 | 0.025 | 0.457 |
| Total number of observations | 178860 | 2140 | 13160 |
| Number of reflections | 51734 | ||
| <I/σ(I)> | 10.3 | 32.7 | 1.7 |
| Completeness [%] | 98.2 | 97.6 | 96.8 |
| Redundancy | 3.5 | 3.4 | 3.5 |
| CC(1/2) | 0.997 | 0.997 | 0.623 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
