5PZ5
PanDDA analysis group deposition -- Crystal Structure of SP100 after initial refinement with no ligand modelled (structure 101)
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 | 127.740, 45.730, 83.210 |
| Unit cell angles | 90.00, 102.11, 90.00 |
Refinement procedure
| Resolution | 40.680 - 2.640 |
| R-factor | 0.2959 |
| Rwork | 0.293 |
| R-free | 0.34700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4ptb |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.408 |
| 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] | 40.680 | 40.680 | 2.710 |
| High resolution limit [Å] | 2.640 | 11.810 | 2.640 |
| Rmerge | 0.145 | 0.028 | 0.559 |
| Rmeas | 0.177 | 0.034 | 0.675 |
| Rpim | 0.099 | 0.018 | 0.373 |
| Total number of observations | 43372 | 542 | 3139 |
| Number of reflections | 13076 | ||
| <I/σ(I)> | 8.6 | 26 | 3 |
| Completeness [%] | 92.9 | 95.6 | 93.3 |
| Redundancy | 3.3 | 3.2 | 3.2 |
| CC(1/2) | 0.966 | 0.999 | 0.518 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 0.1M MES pH 6.1 -- 20% PEG20K |
