5SBK
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z1258992717
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 | 30.700, 81.450, 31.980 |
Unit cell angles | 90.00, 117.85, 90.00 |
Refinement procedure
Resolution | 40.730 - 1.230 |
R-factor | 0.1951 |
Rwork | 0.193 |
R-free | 0.22580 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2jcp |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
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] | 81.450 | 81.450 | 1.260 |
High resolution limit [Å] | 1.230 | 5.500 | 1.230 |
Rmerge | 0.119 | 0.055 | 1.396 |
Rmeas | 0.145 | 0.066 | 1.973 |
Rpim | 0.082 | 0.036 | 1.394 |
Total number of observations | 92527 | 1395 | 1476 |
Number of reflections | 32875 | ||
<I/σ(I)> | 5.6 | 20.1 | 0.5 |
Completeness [%] | 81.8 | 94.3 | 31 |
Redundancy | 2.8 | 3.2 | 1.6 |
CC(1/2) | 0.991 | 0.992 | 0.329 |
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 |