5SBK
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1258992717
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 | 30.700, 81.450, 31.980 |
| Unit cell angles | 90.00, 117.85, 90.00 |
Refinement procedure
| Resolution | 40.730 - 1.230 |
| R-factor | 0.1951 |
| Rwork | 0.193 |
| R-free | 0.22580 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2jcp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| 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] | 81.450 | 81.450 | 1.260 |
| High resolution limit [Å] | 1.230 | 5.500 | 1.230 |
| Rmerge | 0.119 | 0.055 | 1.396 |
| Rmeas | 0.145 | 0.066 | 1.973 |
| Rpim | 0.082 | 0.036 | 1.394 |
| Total number of observations | 92527 | 1395 | 1476 |
| Number of reflections | 32875 | ||
| <I/σ(I)> | 5.6 | 20.1 | 0.5 |
| Completeness [%] | 81.8 | 94.3 | 31 |
| Redundancy | 2.8 | 3.2 | 1.6 |
| CC(1/2) | 0.991 | 0.992 | 0.329 |
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 |
