7FRR
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434906
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 277 |
| Detector technology | PIXEL |
| Collection date | 2019-07-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96874 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 89.527, 89.527, 106.242 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 62.630 - 1.830 |
| R-factor | 0.177 |
| Rwork | 0.175 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.512 |
| Data reduction software | DIALS |
| Data scaling software | xia2.multiplex |
| Phasing software | DIMPLE |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 62.630 | 62.670 | 1.860 |
| High resolution limit [Å] | 1.830 | 4.970 | 1.830 |
| Rmerge | 0.151 | 0.073 | 2.976 |
| Rmeas | 0.162 | 0.079 | 3.192 |
| Total number of observations | 342800 | ||
| Number of reflections | 43932 | 2363 | 2136 |
| <I/σ(I)> | 8.6 | 32.6 | 0.5 |
| Completeness [%] | 100.0 | 100 | 100 |
| CC(1/2) | 0.987 | 0.979 | 0.299 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME |
