5RX7
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z1545196403
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 | 62.644, 79.676, 89.436 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.290 - 1.360 |
R-factor | 0.1788 |
Rwork | 0.178 |
R-free | 0.20000 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6xy7 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.577 |
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] | 49.250 | 49.250 | 1.440 |
High resolution limit [Å] | 1.360 | 4.310 | 1.360 |
Rmerge | 0.156 | 0.094 | 1.967 |
Rmeas | 0.170 | 0.103 | 2.149 |
Rpim | 0.065 | 0.040 | 0.857 |
Total number of observations | 633239 | 20733 | 85510 |
Number of reflections | 96357 | ||
<I/σ(I)> | 6.6 | 19 | 0.9 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 6.6 | 6.2 | 6.2 |
CC(1/2) | 0.994 | 0.991 | 0.378 |
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 |