7SH6
Crystal structure of a PET hydrolase mutant from Ideonella Sakaiensis
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 | 2021-09-19 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.03317 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.942, 51.182, 84.047 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.710 - 1.440 |
R-factor | 0.1583 |
Rwork | 0.158 |
R-free | 0.16780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ij6 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.865 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18rc3_3805) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.460 |
High resolution limit [Å] | 1.440 | 3.910 | 1.440 |
Rmerge | 0.074 | 0.066 | 0.195 |
Rmeas | 0.080 | 0.073 | 0.228 |
Rpim | 0.031 | 0.031 | 0.113 |
Total number of observations | 267933 | ||
Number of reflections | 40349 | 2191 | 1901 |
<I/σ(I)> | 8.8 | ||
Completeness [%] | 99.4 | 98.9 | 94.3 |
Redundancy | 6.6 | 5.6 | 3.5 |
CC(1/2) | 0.992 | 0.948 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 0.1M bis-TRIS pH 5.5, 2.0M Ammonium Sulfate |