8TLV
Crystal structure of MBP and AF9 AHD fusion protein 4AQK in complex with peptidomimetic inhibitor 28
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 | 2022-07-14 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.12705 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 101.906, 156.894, 63.660 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.390 - 2.659 |
R-factor | 0.2065 |
Rwork | 0.202 |
R-free | 0.24610 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.890 |
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 | 2.700 |
High resolution limit [Å] | 2.650 | 7.190 | 2.650 |
Rmerge | 0.090 | 0.044 | 0.576 |
Rmeas | 0.096 | 0.046 | 0.627 |
Rpim | 0.032 | 0.015 | 0.244 |
Total number of observations | 128008 | ||
Number of reflections | 14943 | 821 | 724 |
<I/σ(I)> | 6.9 | ||
Completeness [%] | 99.3 | 98.6 | 98.6 |
Redundancy | 8.6 | 9.1 | 6.2 |
CC(1/2) | 0.991 | 0.998 | 0.900 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20-30% PEG3350, 0.1 M HEPES pH 7.5, and 0.2 M ammonium acetate |