3KJF
Caspase 3 Bound to a covalent inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 96.690, 68.160, 44.770 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 18.710 - 2.000 |
R-factor | 0.18322 |
Rwork | 0.181 |
R-free | 0.20649 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.347 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.050 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 16700 | |
Completeness [%] | 89.2 | 60.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.8 | 277 | Inhibitor (2 microliters of a 100 mM DMSO stock) added to 100 microliters of protein (6.5 mg/mL) in 20 mM Tris, 10 mM DTT pH 8.0. Drops contained equal volumes of protein and well solution (16% ethanol, 0.1 M Tris pH 7.8), VAPOR DIFFUSION, temperature 277K |