5WAE
ADC-7 in complex with boronic acid transition state inhibitor CR167
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 | 2013-08-13 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.07820 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 88.790, 81.045, 105.058 |
| Unit cell angles | 90.00, 113.45, 90.00 |
Refinement procedure
| Resolution | 81.459 - 1.804 |
| R-factor | 0.18526 |
| Rwork | 0.183 |
| R-free | 0.23231 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4u0t |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.952 |
| 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] | 81.459 | 1.810 |
| High resolution limit [Å] | 1.804 | 1.804 |
| Rmerge | 0.059 | 0.662 |
| Number of reflections | 124952 | 1257 |
| <I/σ(I)> | 15.1 | 2.1 |
| Completeness [%] | 99.4 | 99.2 |
| Redundancy | 3.8 | 3.8 |
| CC(1/2) | 0.999 | 0.758 |
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 |
