6TZF
ADC-7 in complex with boronic acid transition state inhibitor S17079
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 | 2017-07-12 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.07818 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 89.624, 80.785, 107.003 |
| Unit cell angles | 90.00, 112.47, 90.00 |
Refinement procedure
| Resolution | 98.880 - 1.960 |
| R-factor | 0.221 |
| Rwork | 0.219 |
| R-free | 0.25070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4u0t |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.385 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 98.880 | 98.877 | 1.964 |
| High resolution limit [Å] | 1.957 | 9.082 | 1.957 |
| Rmerge | 0.050 | 0.029 | 0.415 |
| Rmeas | 0.058 | 0.034 | 0.479 |
| Rpim | 0.029 | 0.018 | 0.235 |
| Total number of observations | 3582 | 3925 | |
| Number of reflections | 96293 | 1015 | 988 |
| <I/σ(I)> | 13.3 | 28.5 | 2.1 |
| Completeness [%] | 94.6 | 93.5 | 98.9 |
| Redundancy | 3.7 | 3.5 | 4 |
| CC(1/2) | 0.999 | 0.998 | 0.929 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | ADC-7 (3mg/mL) in 25% w/v polyethylene glycol (PEG) 1500, 0.1 M succinate/ phosphate/ glycine |
