8F99
Compound 10 bound to procaspase-6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-25 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.000050 |
Spacegroup name | P 61 |
Unit cell lengths | 101.481, 101.481, 321.539 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.900 - 2.860 |
R-factor | 0.2023 |
Rwork | 0.200 |
R-free | 0.24641 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.425 |
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] | 45.860 | 2.970 |
High resolution limit [Å] | 2.860 | 2.860 |
Rmerge | 0.256 | 1.730 |
Rmeas | 0.264 | 1.788 |
Rpim | 0.067 | 0.449 |
Total number of observations | 669103 | 71989 |
Number of reflections | 43163 | 4550 |
<I/σ(I)> | 10.6 | 1.9 |
Completeness [%] | 100.0 | |
Redundancy | 15.5 | 15.8 |
CC(1/2) | 0.997 | 0.834 |
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 |