7S18
Crystal structure of cruzain with gallinamide analog from 2-biaryl 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 | I 41 2 2 |
Unit cell lengths | 99.500, 99.500, 85.370 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 70.360 - 2.140 |
R-factor | 0.2013 |
Rwork | 0.197 |
R-free | 0.28940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kku |
RMSD bond length | 0.013 |
RMSD bond angle | 1.898 |
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] | 70.360 | 70.360 | 2.200 |
High resolution limit [Å] | 2.140 | 9.570 | 2.140 |
Rmerge | 0.068 | 0.037 | 5.573 |
Rmeas | 0.070 | 0.038 | 5.680 |
Total number of observations | 306358 | ||
Number of reflections | 12135 | 174 | 871 |
<I/σ(I)> | 21.31 | 58.36 | 0.89 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 25.246 | 17.943 | 26.749 |
CC(1/2) | 1.000 | 1.000 | 0.481 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.3 | 296 | 3.2 M Sodium Chloride; 0.1 M Sodium Citrate pH 5.3; 0.01 M Sarcosine |