5SBV
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z31721798
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 | 30.950, 81.647, 32.097 |
Unit cell angles | 90.00, 117.72, 90.00 |
Refinement procedure
Resolution | 40.820 - 1.109 |
R-factor | 0.1884 |
Rwork | 0.187 |
R-free | 0.20880 |
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 (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] | 40.820 | 40.820 | 1.170 |
High resolution limit [Å] | 1.110 | 3.510 | 1.110 |
Rmerge | 0.091 | 0.057 | 0.873 |
Rmeas | 0.112 | 0.068 | 1.179 |
Rpim | 0.063 | 0.038 | 0.787 |
Total number of observations | 139311 | 5655 | 9618 |
Number of reflections | 52393 | ||
<I/σ(I)> | 5.8 | 18.5 | 0.7 |
Completeness [%] | 94.1 | 99.1 | 76.5 |
Redundancy | 2.7 | 3.2 | 1.6 |
CC(1/2) | 0.994 | 0.990 | 0.400 |
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 |