5RWM
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z136583524
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 | 2019-08-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91589 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.760, 79.700, 89.730 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.360 - 1.360 |
| R-factor | 0.1791 |
| Rwork | 0.178 |
| R-free | 0.20240 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6xy7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.607 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.310 | 49.310 | 1.400 |
| High resolution limit [Å] | 1.360 | 6.080 | 1.360 |
| Rmerge | 0.102 | 0.046 | 1.698 |
| Rmeas | 0.111 | 0.050 | 1.866 |
| Rpim | 0.043 | 0.020 | 0.766 |
| Total number of observations | 631886 | 7767 | 41864 |
| Number of reflections | 97220 | ||
| <I/σ(I)> | 9.8 | 31.8 | 1 |
| Completeness [%] | 100.0 | 99.8 | 99.9 |
| Redundancy | 6.5 | 6.3 | 5.9 |
| CC(1/2) | 0.998 | 0.998 | 0.406 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 30 mM sodium nitrate, 30 mM dibasic sodium phosphate, 30 mM ammonium sulfate, 100 mM MES/imidazole, pH 6.5, 20% PEG500 MME, 10% PEG20000 |
