5SBU
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z839988838
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 | 30.860, 81.537, 32.053 |
Unit cell angles | 90.00, 117.68, 90.00 |
Refinement procedure
Resolution | 15.160 - 1.044 |
R-factor | 0.1641 |
Rwork | 0.163 |
R-free | 0.17930 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2jcp |
RMSD bond length | 0.010 |
RMSD bond angle | 1.180 |
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] | 28.386 | 28.386 | 1.100 |
High resolution limit [Å] | 1.044 | 3.065 | 1.044 |
Rmeas | 0.064 | 0.054 | 0.357 |
Rpim | 0.035 | 0.029 | 0.251 |
Total number of observations | 154624 | 8933 | 4344 |
Number of reflections | 52305 | ||
<I/σ(I)> | 11.5 | 23.4 | 2.3 |
Completeness [%] | 82.6 | 97.7 | 32.2 |
Redundancy | 3 | 3.4 | 1.7 |
CC(1/2) | 0.998 | 0.997 | 0.840 |
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 |