8X9D
Crystal structure of CO dehydrogenase mutant with increased affinity for electron mediators in high PEG concentration
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site | PAL/PLS |
Beamline | 5C (4A) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-12-20 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.045, 74.552, 71.309 |
Unit cell angles | 90.00, 111.53, 90.00 |
Refinement procedure
Resolution | 33.020 - 2.110 |
R-factor | 0.1678 |
Rwork | 0.165 |
R-free | 0.21910 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.063 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.140 |
High resolution limit [Å] | 2.100 | 5.700 | 2.100 |
Rmerge | 0.080 | 0.033 | 0.478 |
Rmeas | 0.095 | 0.038 | 0.563 |
Rpim | 0.050 | 0.020 | 0.297 |
Total number of observations | 106342 | ||
Number of reflections | 31368 | 1612 | 1569 |
<I/σ(I)> | 7.2 | ||
Completeness [%] | 99.5 | 99 | 99.4 |
Redundancy | 3.4 | 3.6 | 3.4 |
CC(1/2) | 0.989 | 0.995 | 0.821 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 0.1 M HEPES/NaOH pH 7.5, 200 mM MgCl2, 25% (w/v) PEG 3,350. |