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 |