8FAU
Masking thiol reactivity with thioamide-based MBPs- carbonic anhydrase II complexed with 4-phenylthiazole-2(3H)-thione
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2022-06-02 |
| Detector | APEX II CCD |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.144, 41.316, 71.919 |
| Unit cell angles | 90.00, 104.54, 90.00 |
Refinement procedure
| Resolution | 35.530 - 1.440 |
| R-factor | 0.1773 |
| Rwork | 0.176 |
| R-free | 0.20860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.025 |
| Data reduction software | APEX |
| Data scaling software | APEX |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.540 | 1.490 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Number of reflections | 75411 | 1497 |
| <I/σ(I)> | 15 | |
| Completeness [%] | 92.4 | |
| Redundancy | 4.1 | |
| CC(1/2) | 0.999 | 0.892 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2.6-3.0 M Ammonium sulfate in 50 mM Tris-Sulfate (pH 8) |
