7RND
Crystal structure of caspase-3 with inhibitor Ac-VDPVD-CHO
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 | PIXEL |
Collection date | 2020-03-15 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.306, 68.609, 81.803 |
Unit cell angles | 90.00, 90.45, 90.00 |
Refinement procedure
Resolution | 42.700 - 2.150 |
R-factor | 0.1712 |
Rwork | 0.169 |
R-free | 0.22180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2h65 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.359 |
Data reduction software | AutoProcess |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 81.800 | 2.270 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.068 | 0.294 |
Rmeas | 0.081 | 0.354 |
Rpim | 0.044 | 0.194 |
Total number of observations | 101555 | |
Number of reflections | 29692 | 4260 |
<I/σ(I)> | 12 | |
Completeness [%] | 97.8 | 96.7 |
Redundancy | 3.4 | 3.2 |
CC(1/2) | 0.996 | 0.930 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 16% PEG 6000, 5% glycerol, 100 mM sodium citrate pH 6.5, and 10 mM DTT |