5SBT
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z445856640
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 | 2021-05-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91808 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 31.020, 82.040, 32.120 |
| Unit cell angles | 90.00, 117.89, 90.00 |
Refinement procedure
| Resolution | 41.020 - 1.160 |
| R-factor | 0.1693 |
| Rwork | 0.168 |
| R-free | 0.19200 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2jcp |
| RMSD bond length | 0.011 |
| 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] | 82.040 | 82.040 | 1.190 |
| High resolution limit [Å] | 1.160 | 5.190 | 1.160 |
| Rmerge | 0.112 | 0.044 | 0.783 |
| Rmeas | 0.135 | 0.053 | 1.036 |
| Rpim | 0.074 | 0.029 | 0.669 |
| Total number of observations | 139369 | 1755 | 5812 |
| Number of reflections | 45587 | ||
| <I/σ(I)> | 8 | 24.1 | 1.2 |
| Completeness [%] | 93.2 | 95.1 | 77.6 |
| Redundancy | 3.1 | 3.3 | 2.1 |
| CC(1/2) | 0.995 | 0.996 | 0.353 |
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 |
