5SC2
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z190780124
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 | 2021-07-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91808 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 30.797, 82.063, 32.196 |
Unit cell angles | 90.00, 117.70, 90.00 |
Refinement procedure
Resolution | 28.510 - 1.208 |
R-factor | 0.1559 |
Rwork | 0.154 |
R-free | 0.18460 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2jcp |
RMSD bond length | 0.010 |
RMSD bond angle | 1.110 |
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] | 28.506 | 28.506 | 1.303 |
High resolution limit [Å] | 1.208 | 3.696 | 1.208 |
Rmeas | 0.058 | 0.038 | 0.617 |
Rpim | 0.031 | 0.020 | 0.349 |
Total number of observations | 104481 | 5408 | 4098 |
Number of reflections | 30235 | ||
<I/σ(I)> | 13.9 | 33.6 | 1.9 |
Completeness [%] | 75.8 | 97.7 | 23.8 |
Redundancy | 3.5 | 3.6 | 2.7 |
CC(1/2) | 0.998 | 0.997 | 0.714 |
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 |