7Q3K
Computationally designed thioredoxin subjected to stability optimizing mutations.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX IV BEAMLINE BioMAX |
Synchrotron site | MAX IV |
Beamline | BioMAX |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 31 |
Unit cell lengths | 70.850, 70.850, 75.320 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.570 - 2.250 |
R-factor | 0.3055 |
Rwork | 0.286 |
R-free | 0.30070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5j7d |
RMSD bond length | 0.011 |
RMSD bond angle | 1.143 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.570 | 2.330 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.073 | 0.533 |
Rmeas | 0.079 | 0.575 |
Rpim | 0.029 | 0.215 |
Number of reflections | 20043 | 1984 |
<I/σ(I)> | 14.14 | 2.9 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 7.4 | 7.1 |
CC(1/2) | 0.999 | 0.974 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 295 | 0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 25% w/v Polyethylene glycol 4,000 (PEG4000) |