8F96
Compound 3 bound to procaspase-6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL45XU |
Synchrotron site | SPring-8 |
Beamline | BL45XU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-05-26 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 61 |
Unit cell lengths | 101.333, 101.333, 321.538 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.850 - 2.950 |
R-factor | 0.19724 |
Rwork | 0.196 |
R-free | 0.22739 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.582 |
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] | 45.930 | 3.070 |
High resolution limit [Å] | 2.950 | 2.950 |
Rmerge | 0.283 | 0.793 |
Rmeas | 0.297 | 0.832 |
Rpim | 0.084 | 0.239 |
Total number of observations | 375269 | 43022 |
Number of reflections | 39151 | 4457 |
<I/σ(I)> | 5.5 | 1.9 |
Completeness [%] | 99.8 | |
Redundancy | 9.6 | 9.7 |
CC(1/2) | 0.979 | 0.909 |
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 |