5SBO
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z2856434878
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 | 2021-03-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91199 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 30.735, 81.362, 31.989 |
| Unit cell angles | 90.00, 117.95, 90.00 |
Refinement procedure
| Resolution | 40.680 - 1.274 |
| R-factor | 0.1901 |
| Rwork | 0.188 |
| R-free | 0.23370 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2jcp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.150 |
| 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] | 40.680 | 40.680 | 1.340 |
| High resolution limit [Å] | 1.270 | 4.030 | 1.270 |
| Rmerge | 0.134 | 0.068 | 1.496 |
| Rmeas | 0.157 | 0.080 | 1.801 |
| Rpim | 0.081 | 0.041 | 0.987 |
| Total number of observations | 120852 | 4055 | 14764 |
| Number of reflections | 34946 | ||
| <I/σ(I)> | 5.3 | 16.6 | 0.8 |
| Completeness [%] | 96.5 | 97.6 | 94.2 |
| Redundancy | 3.5 | 3.5 | 3 |
| CC(1/2) | 0.993 | 0.992 | 0.443 |
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 |
