5SBY
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1878656559
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 | 2021-05-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91808 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 31.106, 81.525, 32.052 |
| Unit cell angles | 90.00, 117.85, 90.00 |
Refinement procedure
| Resolution | 40.760 - 1.217 |
| R-factor | 0.1753 |
| Rwork | 0.174 |
| R-free | 0.19970 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2jcp |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.160 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.4 (20-APR-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.760 | 40.760 | 1.280 |
| High resolution limit [Å] | 1.220 | 3.850 | 1.220 |
| Rmerge | 0.090 | 0.028 | 1.053 |
| Rmeas | 0.109 | 0.033 | 1.363 |
| Rpim | 0.061 | 0.018 | 0.855 |
| Total number of observations | 125583 | 4202 | 13578 |
| Number of reflections | 41727 | ||
| <I/σ(I)> | 7 | 31.4 | 0.8 |
| Completeness [%] | 98.8 | 97.7 | 97 |
| Redundancy | 3 | 3.1 | 2.3 |
| CC(1/2) | 0.998 | 0.998 | 0.378 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 200mM ammonium sulphate, 100mM MES, 24% PEG 5,000 MME |
