7S19
Crystal structure of cruzain with gallinamide analog from 2-indolyl series
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 110 |
Detector technology | PIXEL |
Collection date | 2021-07-01 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.1159 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 95.930, 95.930, 68.850 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 83.080 - 2.080 |
R-factor | 0.2025 |
Rwork | 0.200 |
R-free | 0.24770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kku |
RMSD bond length | 0.019 |
RMSD bond angle | 2.173 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 83.080 | 83.080 | 2.140 |
High resolution limit [Å] | 2.080 | 9.310 | 2.080 |
Rmerge | 0.420 | 0.070 | 5.558 |
Rmeas | 0.431 | 0.072 | 5.721 |
Total number of observations | 433389 | ||
Number of reflections | 22026 | 290 | 1408 |
<I/σ(I)> | 8.37 | 32.89 | 0.54 |
Completeness [%] | 98.9 | 98.6 | 86.3 |
Redundancy | 19.676 | 16.49 | 16.594 |
CC(1/2) | 0.995 | 0.999 | 0.158 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 800mM Potassium Phosphate, pH 8.0; 100mM Calcium Chloride; Betaine hydrochloride |