7RNF
Crystal structure of caspase-3 with inhibitor Ac-VDKVD-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 | 50.340, 67.081, 82.183 |
Unit cell angles | 90.00, 91.14, 90.00 |
Refinement procedure
Resolution | 41.080 - 2.110 |
R-factor | 0.1809 |
Rwork | 0.178 |
R-free | 0.23680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2h65 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.942 |
Data reduction software | AutoProcess |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 51.960 | 51.960 | 2.230 |
High resolution limit [Å] | 2.110 | 6.680 | 2.110 |
Rmerge | 0.094 | 0.035 | 0.627 |
Rmeas | 0.111 | 0.041 | 0.733 |
Rpim | 0.058 | 0.021 | 0.376 |
Total number of observations | 106134 | 3853 | 16573 |
Number of reflections | 30167 | 1051 | 4544 |
<I/σ(I)> | 9.1 | 23.9 | 2.3 |
Completeness [%] | 95.5 | 99.4 | 99.9 |
Redundancy | 3.5 | 3.7 | 3.6 |
CC(1/2) | 0.996 | 0.998 | 0.843 |
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 |