5SC4
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z927412236
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 | 30.948, 82.199, 32.246 |
| Unit cell angles | 90.00, 117.73, 90.00 |
Refinement procedure
| Resolution | 20.550 - 1.165 |
| R-factor | 0.1349 |
| Rwork | 0.134 |
| R-free | 0.15550 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2jcp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.180 |
| 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] | 82.200 | 82.200 | 1.180 |
| High resolution limit [Å] | 1.160 | 6.380 | 1.160 |
| Rmerge | 0.044 | 0.039 | 0.192 |
| Rmeas | 0.053 | 0.046 | 0.272 |
| Rpim | 0.028 | 0.025 | 0.192 |
| Total number of observations | 107189 | 1139 | 74 |
| Number of reflections | 33905 | ||
| <I/σ(I)> | 34.2 | 82.3 | 4.8 |
| Completeness [%] | 69.7 | 99.8 | 2.6 |
| Redundancy | 3.2 | 3.7 | 1.2 |
| CC(1/2) | 0.998 | 0.995 | 0.856 |
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 |
