8TLX
Crystal structure of MBP and AF9 AHD fusion protein 3AQA in complex with peptidomimetic inhibitor 21a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-09-22 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.12704 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 76.101, 76.101, 172.183 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.820 - 2.097 |
R-factor | 0.1931 |
Rwork | 0.189 |
R-free | 0.22680 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.920 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (17-FEB-2023)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 200.000 | 200.000 | 2.140 |
High resolution limit [Å] | 2.097 | 5.700 | 2.100 |
Rmerge | 0.105 | 0.041 | 0.659 |
Rmeas | 0.110 | 0.043 | 0.691 |
Rpim | 0.033 | 0.012 | 0.204 |
Number of reflections | 30466 | 1711 | 1506 |
<I/σ(I)> | 8.8 | ||
Completeness [%] | 99.6 | 98.4 | 100 |
Redundancy | 11 | 12.5 | 11.1 |
CC(1/2) | 0.993 | 0.999 | 0.899 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20-30% PEG3350 and 0.1 M Bis-Tris pH 5.5 |