6TZG
ADC-7 in complex with boronic acid transition state inhibitor S17083
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 | 88.767, 81.255, 105.916 |
| Unit cell angles | 90.00, 112.93, 90.00 |
Refinement procedure
| Resolution | 97.550 - 1.816 |
| R-factor | 0.2216 |
| Rwork | 0.220 |
| R-free | 0.25610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4u0t |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.295 |
| 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] | 97.550 | 97.546 | 1.822 |
| High resolution limit [Å] | 1.816 | 8.428 | 1.816 |
| Rmerge | 0.054 | 0.034 | 0.466 |
| Rmeas | 0.062 | 0.040 | 0.538 |
| Rpim | 0.031 | 0.021 | 0.265 |
| Total number of observations | 4779 | 4958 | |
| Number of reflections | 123054 | 1284 | 1239 |
| <I/σ(I)> | 11.4 | 27.8 | 2 |
| Completeness [%] | 98.4 | 97 | 98.8 |
| Redundancy | 3.8 | 3.7 | 4 |
| CC(1/2) | 0.998 | 0.998 | 0.905 |
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 |
