8FQQ
ADC-162 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) | 0.99984 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.166, 83.286, 209.167 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.380 - 1.480 |
R-factor | 0.2125 |
Rwork | 0.210 |
R-free | 0.25000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4u0x |
RMSD bond length | 0.002 |
RMSD bond angle | 0.476 |
Data reduction software | autoPROC |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (v1.19) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 77.380 | 1.600 |
High resolution limit [Å] | 1.480 | 1.480 |
Rpim | 0.034 | 0.444 |
Number of reflections | 78568 | 3828 |
<I/σ(I)> | 12 | |
Completeness [%] | 89.5 | |
Redundancy | 5 | |
CC(1/2) | 0.999 | 0.501 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | 0.1 M SPG, 25% w/v PEG 1500 |