5PYL
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 81)
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 | 127.560, 45.460, 83.360 |
| Unit cell angles | 90.00, 101.85, 90.00 |
Refinement procedure
| Resolution | 42.720 - 1.530 |
| R-factor | 0.1794 |
| Rwork | 0.178 |
| R-free | 0.20910 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.083 |
| 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] | 42.720 | 42.720 | 1.570 |
| High resolution limit [Å] | 1.530 | 6.840 | 1.530 |
| Rmerge | 0.057 | 0.035 | 0.511 |
| Rmeas | 0.068 | 0.041 | 0.619 |
| Rpim | 0.037 | 0.021 | 0.344 |
| Total number of observations | 225020 | 2820 | 15561 |
| Number of reflections | 67060 | ||
| <I/σ(I)> | 10 | 27.6 | 1.9 |
| Completeness [%] | 94.6 | 93.9 | 95.5 |
| Redundancy | 3.4 | 3.5 | 3.1 |
| CC(1/2) | 0.998 | 0.997 | 0.741 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
