6PWL
ADC-7 in complex with boronic acid transition state inhibitor LP06
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 | CCD |
| Collection date | 2018-07-10 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97851 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 87.735, 81.279, 105.117 |
| Unit cell angles | 90.00, 112.99, 90.00 |
Refinement procedure
| Resolution | 96.770 - 1.670 |
| R-factor | 0.2242 |
| Rwork | 0.222 |
| R-free | 0.26260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4u0t |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.407 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 96.770 | 1.857 |
| High resolution limit [Å] | 1.670 | 1.676 |
| Rmerge | 0.061 | 0.741 |
| Rpim | 0.035 | 0.436 |
| Number of reflections | 109985 | 5500 |
| <I/σ(I)> | 11.4 | |
| Completeness [%] | 80.8 | 67.7 |
| Redundancy | 3.9 | 3.9 |
| CC(1/2) | 0.998 | 0.646 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298 | ADC-7 (3.5mg/mL) in 25% w/v polyethylene glycol (PEG) 1500, 0.1 M succinate/ phosphate/ glycine |
