6TZH
ADC-7 in complex with boronic acid transition state inhibitor S06015
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 | 2017-06-08 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.07822 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.554, 81.464, 105.665 |
| Unit cell angles | 90.00, 113.10, 90.00 |
Refinement procedure
| Resolution | 97.190 - 2.040 |
| R-factor | 0.2226 |
| Rwork | 0.221 |
| R-free | 0.25380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.527 |
| 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] | 97.195 | 97.195 | 2.042 |
| High resolution limit [Å] | 2.035 | 9.444 | 2.035 |
| Rmerge | 0.072 | 0.046 | 0.647 |
| Rmeas | 0.084 | 0.055 | 0.752 |
| Rpim | 0.043 | 0.029 | 0.378 |
| Total number of observations | 327039 | 3273 | 3400 |
| Number of reflections | 86979 | 924 | 870 |
| <I/σ(I)> | 11.1 | 25.1 | 2 |
| Completeness [%] | 98.0 | 96.2 | 98.6 |
| Redundancy | 3.8 | 3.5 | 3.9 |
| CC(1/2) | 0.995 | 0.990 | 0.750 |
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 |
