8F9B
Compound 19 bound to procaspase-6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-04-29 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 61 |
Unit cell lengths | 101.940, 101.940, 321.980 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 52.080 - 2.650 |
R-factor | 0.19472 |
Rwork | 0.193 |
R-free | 0.23031 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.553 |
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] | 52.030 | 2.730 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.111 | 0.961 |
Rmeas | 0.115 | 0.996 |
Rpim | 0.031 | 0.256 |
Total number of observations | 729332 | 65689 |
Number of reflections | 54770 | 4511 |
<I/σ(I)> | 15.4 | 2.3 |
Completeness [%] | 100.0 | |
Redundancy | 13.3 | 14.6 |
CC(1/2) | 0.999 | 0.941 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M HEPES pH 7, 6% w/v PEG 8000 |