8H5K
Crystal structure of PETase N37D/S121E/R132E/A171C/A180V/P181V/D186H/S193C/R224E/N233C/S242T/N246D/S282C mutant from Ideonella sakaiensis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
Synchrotron site | PAL/PLS |
Beamline | 7A (6B, 6C1) |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2022-02-20 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 0.97934 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.019, 59.724, 65.568 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.050 - 1.200 |
R-factor | 0.1601 |
Rwork | 0.159 |
R-free | 0.18680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5xjh |
RMSD bond length | 0.010 |
RMSD bond angle | 1.641 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0350) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.050 | 1.220 |
High resolution limit [Å] | 1.200 | 1.200 |
Number of reflections | 63001 | 3152 |
<I/σ(I)> | 37.553 | |
Completeness [%] | 99.2 | |
Redundancy | 6.5 | |
CC(1/2) | 1.000 | 0.836 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 295 | 15 % PEG3350, 0.1 M Sodium HEPES pH7.0, 0.01 M Magnesium chloride hexahydrate, and 0.005 M Nickel (II) chloride hexahydrate |