5SBM
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1267885772
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 | 30.810, 81.460, 31.970 |
| Unit cell angles | 90.00, 117.90, 90.00 |
Refinement procedure
| Resolution | 40.730 - 1.140 |
| R-factor | 0.1613 |
| Rwork | 0.160 |
| R-free | 0.18840 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2jcp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| 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] | 40.730 | 40.730 | 1.170 |
| High resolution limit [Å] | 1.140 | 5.100 | 1.140 |
| Rmerge | 0.066 | 0.040 | 0.196 |
| Rmeas | 0.080 | 0.048 | 0.278 |
| Rpim | 0.044 | 0.027 | 0.196 |
| Total number of observations | 98718 | 1865 | 315 |
| Number of reflections | 37100 | ||
| <I/σ(I)> | 10 | 25.6 | 1.4 |
| Completeness [%] | 73.3 | 99 | 8.4 |
| Redundancy | 2.7 | 3.2 | 1 |
| CC(1/2) | 0.996 | 0.995 | 0.930 |
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 |
