6TZI
ADC-7 in complex with boronic acid transition state inhibitor PFC_001
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 | 2018-06-12 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 1.07809 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.928, 81.103, 105.938 |
| Unit cell angles | 90.00, 113.06, 90.00 |
Refinement procedure
| Resolution | 81.950 - 1.744 |
| R-factor | 0.2188 |
| Rwork | 0.216 |
| R-free | 0.27290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4u0x |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.524 |
| 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] | 81.950 | 81.820 | 1.941 |
| High resolution limit [Å] | 1.744 | 8.978 | 1.935 |
| Rmerge | 0.082 | 0.046 | 0.552 |
| Rmeas | 0.098 | 0.055 | 0.652 |
| Rpim | 0.053 | 0.029 | 0.343 |
| Total number of observations | 3640 | 3446 | |
| Number of reflections | 116473 | 1076 | 966 |
| <I/σ(I)> | 9 | 19.8 | 2 |
| Completeness [%] | 96.0 | 98.3 | 98.9 |
| Redundancy | 3.4 | 3.4 | 3.6 |
| CC(1/2) | 0.995 | 0.996 | 0.792 |
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 |
