6TZJ
ADC-7 in complex with boronic acid transition state inhibitor ME_096
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-10-24 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.477, 80.616, 105.105 |
| Unit cell angles | 90.00, 113.46, 90.00 |
Refinement procedure
| Resolution | 44.260 - 1.800 |
| R-factor | 0.1959 |
| Rwork | 0.194 |
| R-free | 0.23770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4u0t |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.509 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 3.880 | 1.800 |
| Rmerge | 0.090 | 0.056 | 0.714 |
| Rmeas | 0.103 | 0.064 | 0.816 |
| Rpim | 0.049 | 0.031 | 0.392 |
| Total number of observations | 532308 | ||
| Number of reflections | 125707 | 12776 | 12526 |
| <I/σ(I)> | 8.9 | ||
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 4.2 | 4.2 | 4.2 |
| CC(1/2) | 0.995 | 0.760 |
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 |
