5WAD
ADC-7 in complex with boronic acid transition state inhibitor CR161
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 | 2013-08-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.07820 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 89.268, 81.470, 105.908 |
| Unit cell angles | 90.00, 112.50, 90.00 |
Refinement procedure
| Resolution | 97.840 - 2.090 |
| R-factor | 0.218 |
| Rwork | 0.214 |
| R-free | 0.28600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4u0t |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.790 |
| 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] | 97.845 | 2.100 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rmerge | 0.084 | 0.666 |
| Number of reflections | 82578 | 2967 |
| <I/σ(I)> | 11.5 | 2 |
| Completeness [%] | 99.3 | 99.8 |
| Redundancy | 3.7 | 3.7 |
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 |
