5SBX
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z53825479
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 | 30.958, 81.943, 32.218 |
Unit cell angles | 90.00, 117.82, 90.00 |
Refinement procedure
Resolution | 28.500 - 1.051 |
R-factor | 0.1385 |
Rwork | 0.138 |
R-free | 0.14930 |
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 |
Phasing software | REFMAC |
Refinement software | BUSTER (2.10.4 (20-APR-2021)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.495 | 28.495 | 1.107 |
High resolution limit [Å] | 1.051 | 3.082 | 1.051 |
Rmeas | 0.030 | 0.023 | 0.173 |
Rpim | 0.016 | 0.012 | 0.120 |
Total number of observations | 156345 | 8938 | 4819 |
Number of reflections | 51946 | ||
<I/σ(I)> | 22.1 | 51.8 | 4.1 |
Completeness [%] | 80.9 | 97.5 | 30.2 |
Redundancy | 3 | 3.4 | 1.9 |
CC(1/2) | 0.999 | 0.999 | 0.951 |
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 |