9C5L
Trypanosoma cruzi beta-3-HBDH R19T/K20S/C64Y mutant in complex with NADH and malonate (C2 space group)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-03-22 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.033167 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 119.720, 80.300, 122.650 |
| Unit cell angles | 90.00, 107.58, 90.00 |
Refinement procedure
| Resolution | 37.970 - 1.600 |
| R-factor | 0.1575 |
| Rwork | 0.157 |
| R-free | 0.17810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.948 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.970 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.057 | 1.016 |
| Number of reflections | 145724 | 10779 |
| <I/σ(I)> | 15.7 | 2 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.9 | 7 |
| CC(1/2) | 0.999 | 0.748 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295 | 25% PEG 3350, 0.2 M Li2SO4, 0.1 M Bis-tris pH 6.5 |
