6X8I
Caspase-3 in complex with ketomethylene inhibitor reveals tetrahedral adduct
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 | 2018-06-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.652, 85.007, 97.145 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.829 - 1.500 |
R-factor | 0.1729 |
Rwork | 0.172 |
R-free | 0.19730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jje |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.530 |
High resolution limit [Å] | 1.498 | 1.500 |
Rmerge | 0.065 | 0.675 |
Rmeas | 0.073 | 0.762 |
Rpim | 0.032 | 0.345 |
Number of reflections | 90329 | 4508 |
<I/σ(I)> | 0.214 | |
Completeness [%] | 98.5 | 99.4 |
Redundancy | 5 | 4.9 |
CC(1/2) | 0.963 | 0.753 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | 1:1 protein : 0.10 M sodium citrate, 0.010 M DTT, 0.02% sodium azide, 10% PEG6000 |