6X8J
Caspase-7 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 PILATUS3 6M |
Wavelength(s) | .98 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 88.629, 88.629, 186.449 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.841 - 2.604 |
R-factor | 0.1844 |
Rwork | 0.183 |
R-free | 0.21110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jj8 |
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 | 2.700 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.131 | 1.341 |
Rmeas | 0.139 | 1.417 |
Rpim | 0.044 | 0.451 |
Number of reflections | 26677 | 1273 |
<I/σ(I)> | 0.218 | |
Completeness [%] | 99.8 | |
Redundancy | 9.5 | |
CC(1/2) | 0.965 | 0.876 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.2 | 295 | 1:1 protein : 0.15 M sodium citrate, 1.4 M sodium formate |