5SC1
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z431807512
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 | 2021-07-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91808 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 31.075, 82.071, 32.257 |
| Unit cell angles | 90.00, 117.90, 90.00 |
Refinement procedure
| Resolution | 41.030 - 1.165 |
| R-factor | 0.1506 |
| Rwork | 0.149 |
| R-free | 0.17450 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2jcp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | REFMAC |
| Refinement software | BUSTER (2.10.4 (20-APR-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 82.120 | 82.120 | 1.180 |
| High resolution limit [Å] | 1.160 | 6.380 | 1.160 |
| Rmerge | 0.110 | 0.057 | 0.654 |
| Rmeas | 0.130 | 0.066 | 0.925 |
| Rpim | 0.069 | 0.034 | 0.654 |
| Total number of observations | 107881 | 1146 | 86 |
| Number of reflections | 32097 | ||
| <I/σ(I)> | 16.5 | 57.7 | 1.4 |
| Completeness [%] | 65.8 | 99.7 | 3.2 |
| Redundancy | 3.4 | 3.7 | 1.1 |
| CC(1/2) | 0.977 | 0.994 | 0.393 |
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 |
