8F97
Compound 5 bound to procaspase-6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-23 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.03320 |
Spacegroup name | P 61 |
Unit cell lengths | 102.660, 102.660, 322.767 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.960 - 2.320 |
R-factor | 0.18035 |
Rwork | 0.179 |
R-free | 0.21041 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.538 |
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] | 48.920 | 2.360 |
High resolution limit [Å] | 2.320 | 2.320 |
Rmerge | 0.102 | 1.603 |
Rmeas | 0.104 | 1.644 |
Rpim | 0.023 | 0.362 |
Total number of observations | 1742527 | 92798 |
Number of reflections | 82854 | 4526 |
<I/σ(I)> | 21.8 | 1.9 |
Completeness [%] | 99.9 | |
Redundancy | 21 | 20.5 |
CC(1/2) | 0.999 | 0.940 |
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 |