7X79
The crystal structure of human Calpain-1 protease core in complex with 14b
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-12-16 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9793 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.203, 64.070, 99.576 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.790 - 1.800 |
R-factor | 0.1682 |
Rwork | 0.166 |
R-free | 0.20150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1zcm |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.790 | 49.790 | 1.840 |
High resolution limit [Å] | 1.800 | 8.040 | 1.800 |
Rmerge | 0.117 | 0.037 | 1.317 |
Rmeas | 0.122 | 0.039 | 1.374 |
Total number of observations | 396042 | ||
Number of reflections | 30492 | 393 | 2186 |
<I/σ(I)> | 16.21 | 50.17 | 2.16 |
Completeness [%] | 99.5 | 98.2 | 98.1 |
Redundancy | 12.988 | 11.272 | 12.338 |
CC(1/2) | 0.999 | 0.999 | 0.750 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 0.1M sodium acetate (pH 4.6), 8% (w/v) PEG 4000, protein concentration 13mg/ml |