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 |