5SBR
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1259341012
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 | 30.656, 81.015, 31.854 |
| Unit cell angles | 90.00, 117.79, 90.00 |
Refinement procedure
| Resolution | 40.510 - 1.286 |
| R-factor | 0.1802 |
| Rwork | 0.179 |
| R-free | 0.20700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2jcp |
| RMSD bond length | 0.010 |
| 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] | 40.510 | 40.510 | 1.360 |
| High resolution limit [Å] | 1.290 | 4.070 | 1.290 |
| Rmerge | 0.288 | 0.056 | 1.106 |
| Rmeas | 0.348 | 0.066 | 1.295 |
| Rpim | 0.191 | 0.035 | 0.665 |
| Total number of observations | 124633 | 4049 | 18414 |
| Number of reflections | 33209 | ||
| <I/σ(I)> | 5.6 | 13.6 | 1.9 |
| Completeness [%] | 95.4 | 98.1 | 93.5 |
| Redundancy | 3.8 | 3.7 | 3.9 |
| CC(1/2) | 0.904 | 0.993 | 0.515 |
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 |
