5W14
ADC-7 in complex with boronic acid transition state inhibitor S03043
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-08-08 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 89.012, 81.300, 106.438 |
| Unit cell angles | 90.00, 112.70, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.880 |
| R-factor | 0.20456 |
| Rwork | 0.202 |
| R-free | 0.25619 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4u0t |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.896 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 82.110 | 1.885 |
| High resolution limit [Å] | 1.878 | 1.878 |
| Rmerge | 0.067 | 0.624 |
| Number of reflections | 113977 | 1197 |
| <I/σ(I)> | 13.5 | 2.2 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 4.2 | 4.2 |
| CC(1/2) | 0.998 | 0.732 |
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 |
