5RWQ
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z44592329
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 | 62.730, 79.500, 89.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.290 - 1.320 |
R-factor | 0.1759 |
Rwork | 0.175 |
R-free | 0.19860 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6xy7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.652 |
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] | 79.500 | 79.500 | 1.350 |
High resolution limit [Å] | 1.320 | 5.900 | 1.320 |
Rmerge | 0.104 | 0.057 | 1.866 |
Rmeas | 0.113 | 0.062 | 2.063 |
Rpim | 0.044 | 0.024 | 0.865 |
Total number of observations | 678593 | 8407 | 42198 |
Number of reflections | 104850 | ||
<I/σ(I)> | 8.8 | 27.2 | 0.9 |
Completeness [%] | 99.3 | 99.8 | 98.3 |
Redundancy | 6.5 | 6.3 | 5.5 |
CC(1/2) | 0.997 | 0.996 | 0.345 |
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 |