8FBV
Compound 7 bound to procaspase-6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-21 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.12713 |
Spacegroup name | P 61 |
Unit cell lengths | 101.570, 101.570, 321.260 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.420 - 2.860 |
R-factor | 0.19047 |
Rwork | 0.189 |
R-free | 0.22086 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.379 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.420 | 3.010 |
High resolution limit [Å] | 2.850 | 2.850 |
Rmerge | 0.195 | 0.683 |
Rmeas | 0.202 | 0.719 |
Rpim | 0.052 | 0.223 |
Total number of observations | 402198 | 2895 |
Number of reflections | 26346 | 284 |
<I/σ(I)> | 11.9 | 3.3 |
Completeness [%] | 60.8 | |
Redundancy | 15.3 | 10.2 |
CC(1/2) | 0.998 | 0.950 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M HEPES pH 7, 4% w/v PEG 8000 |