7W7O
The crystal structure of human Calpain-1 protease core in complex with 14a
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 | 2021-05-14 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.978530 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.126, 63.980, 99.754 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.460 - 1.590 |
R-factor | 0.1649 |
Rwork | 0.163 |
R-free | 0.19540 |
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] | 30.460 | 30.460 | 1.630 |
High resolution limit [Å] | 1.590 | 7.120 | 1.590 |
Rmerge | 0.074 | 0.050 | 1.198 |
Rmeas | 0.077 | 0.052 | 1.251 |
Total number of observations | 553890 | ||
Number of reflections | 42389 | 547 | 2790 |
<I/σ(I)> | 19.25 | 48.21 | 2.13 |
Completeness [%] | 96.8 | 96.6 | 87.2 |
Redundancy | 13.067 | 10.698 | 12.277 |
CC(1/2) | 0.999 | 0.998 | 0.741 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 293.15 | 0.1M sodium acetate (pH 4.6), 8% (w/v) PEG 4000, protein concentration 13mg/ml |