8HEN
Crystal structure of CTSB in complex with 212-148
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL10U2 |
Synchrotron site | SSRF |
Beamline | BL10U2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-08-17 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9790 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 31.477, 81.597, 94.687 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.470 - 1.950 |
R-factor | 0.1901 |
Rwork | 0.185 |
R-free | 0.23150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ay2 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.967 |
Data reduction software | XDS (2020-12-02) |
Data scaling software | XDS (2020-12-02) |
Phasing software | PHENIX (1.20.1-4487-000) |
Refinement software | PHENIX (1.20.1-4487-000) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.470 | 37.470 | 2.070 |
High resolution limit [Å] | 1.950 | 5.790 | 1.950 |
Rmerge | 0.148 | 0.042 | 0.871 |
Rmeas | 0.162 | 0.047 | 0.974 |
Number of reflections | 18398 | 797 | 2854 |
<I/σ(I)> | 12.19 | ||
Completeness [%] | 99.5 | ||
Redundancy | 6.09 | ||
CC(1/2) | 0.996 | 0.999 | 0.839 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M Magnesium chloride hexahydrate, 0.1 M NaAc pH 5.2, 28% w/v PEG 3350 |