5RW4
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z19735192
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 | 62.660, 79.470, 89.530 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.250 - 1.310 |
| R-factor | 0.1767 |
| Rwork | 0.175 |
| R-free | 0.19980 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6xy7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.653 |
| 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] | 62.660 | 62.660 | 1.340 |
| High resolution limit [Å] | 1.310 | 5.860 | 1.310 |
| Rmerge | 0.096 | 0.043 | 1.622 |
| Rmeas | 0.104 | 0.048 | 1.798 |
| Rpim | 0.041 | 0.020 | 0.764 |
| Total number of observations | 685868 | 7958 | 42361 |
| Number of reflections | 107505 | ||
| <I/σ(I)> | 10.1 | 35.2 | 1 |
| Completeness [%] | 99.7 | 99.7 | 99.3 |
| Redundancy | 6.4 | 5.8 | 5.4 |
| CC(1/2) | 0.998 | 0.997 | 0.404 |
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 |
