6X8K
Caspase-3 in complex with elongated ketomethylene inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-05-16 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 69.863, 96.908, 100.460 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.815 - 2.170 |
R-factor | 0.2228 |
Rwork | 0.221 |
R-free | 0.26300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jje |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.210 |
High resolution limit [Å] | 2.170 | 5.890 | 2.170 |
Rmerge | 0.202 | 0.125 | 1.349 |
Rmeas | 0.227 | 0.141 | 1.540 |
Rpim | 0.100 | 0.064 | 0.723 |
Total number of observations | 182390 | ||
Number of reflections | 37653 | 1957 | 1845 |
<I/σ(I)> | 10.7 | ||
Completeness [%] | 97.5 | 93.1 | 97 |
Redundancy | 4.8 | 4.9 | 4.1 |
CC(1/2) | 0.966 | 0.251 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 295 | 1:1 protein : 0.10 M sodium citrate, 0.010 M DTT, 0.02% sodium azide, 12% PEG6000 |