5D69
Human calpain PEF(S) with (2Z,2Z')-2,2'-disulfanediylbis(3-(6-iodoindol-3-yl)acrylic acid) bound
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 | 2015-07-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | .97623 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 50.030, 79.650, 57.160 |
Unit cell angles | 90.00, 91.81, 90.00 |
Refinement procedure
Resolution | 34.470 - 1.970 |
R-factor | 0.2006 |
Rwork | 0.199 |
R-free | 0.23430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.019 |
RMSD bond angle | 1.963 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.1) |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.470 | 34.470 | 2.020 |
High resolution limit [Å] | 1.970 | 8.810 | 1.970 |
Rmerge | 0.072 | 0.039 | 0.886 |
Rpim | 0.043 | 0.022 | 0.519 |
Total number of observations | 113627 | 1264 | 8768 |
Number of reflections | 31256 | ||
<I/σ(I)> | 9.5 | 25.9 | 1.4 |
Completeness [%] | 98.4 | 96.1 | 99 |
Redundancy | 3.6 | 3.5 | 3.8 |
CC(1/2) | 0.996 | 0.997 | 0.716 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 12% PEG6000, 20 MM CACL2, 50 MM CACODYLATE BUFFER, PH7.4 |