5SBO
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z2856434878
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 | 30.735, 81.362, 31.989 |
Unit cell angles | 90.00, 117.95, 90.00 |
Refinement procedure
Resolution | 40.680 - 1.274 |
R-factor | 0.1901 |
Rwork | 0.188 |
R-free | 0.23370 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2jcp |
RMSD bond length | 0.010 |
RMSD bond angle | 1.150 |
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] | 40.680 | 40.680 | 1.340 |
High resolution limit [Å] | 1.270 | 4.030 | 1.270 |
Rmerge | 0.134 | 0.068 | 1.496 |
Rmeas | 0.157 | 0.080 | 1.801 |
Rpim | 0.081 | 0.041 | 0.987 |
Total number of observations | 120852 | 4055 | 14764 |
Number of reflections | 34946 | ||
<I/σ(I)> | 5.3 | 16.6 | 0.8 |
Completeness [%] | 96.5 | 97.6 | 94.2 |
Redundancy | 3.5 | 3.5 | 3 |
CC(1/2) | 0.993 | 0.992 | 0.443 |
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 |