7TVK
Structural, Kinetic, and Mechanistic Analysis of the Wild-Type and Inactivated Malonate Semialdehyde Decarboxylase: A Structural Basis for the Decarboxylase and Hydratase Activities
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-06-16 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.967, 86.914, 146.397 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.130 - 2.350 |
| R-factor | 0.2212 |
| Rwork | 0.217 |
| R-free | 0.27560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lho |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.572 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.190 |
| High resolution limit [Å] | 2.150 | 5.830 | 2.150 |
| Rmerge | 0.145 | 0.062 | 0.537 |
| Rmeas | 0.170 | 0.073 | 0.641 |
| Rpim | 0.086 | 0.038 | 0.342 |
| Total number of observations | 101428 | ||
| Number of reflections | 30862 | 1436 | 1470 |
| <I/σ(I)> | 4.3 | ||
| Completeness [%] | 90.4 | 76 | 89.3 |
| Redundancy | 3.3 | 3.2 | 2.8 |
| CC(1/2) | 0.995 | 0.805 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 298.15 | 33% PEG550MME, 0.1M sodium acetate buffer (pH4.6), 0.2M calcium acetate |
