8FQW
ADC-30 in complex with boronic acid transition state inhibitor MB076
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 | 2019-07-17 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.435, 83.440, 179.809 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.950 - 1.590 |
R-factor | 0.1904 |
Rwork | 0.188 |
R-free | 0.22870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4u0x |
RMSD bond length | 0.005 |
RMSD bond angle | 0.696 |
Data reduction software | autoPROC |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | PHENIX (v1.19.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 89.905 | 1.779 |
High resolution limit [Å] | 1.587 | 1.587 |
Rmerge | 0.077 | 1.129 |
Rpim | 0.032 | 0.454 |
Number of reflections | 54143 | 2798 |
<I/σ(I)> | 13.1 | 1.5 |
Completeness [%] | 86.9 | 57.1 |
Redundancy | 6.5 | 7 |
CC(1/2) | 0.999 | 0.652 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | ADC-30 (3.5 mg/mL) in 25% w/v polyethylene glycol (PEG) 1500, 0.1 M succinate/ phosphate/ glycine |