5J7D
Computationally Designed Thioredoxin dF106
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-3 |
Synchrotron site | ESRF |
Beamline | MASSIF-3 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-07-20 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.9677 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.070, 67.950, 229.451 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.200 - 2.400 |
R-factor | 0.2043 |
Rwork | 0.201 |
R-free | 0.27340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1FB0 and 2PUK |
RMSD bond length | 0.009 |
RMSD bond angle | 0.999 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.200 | 2.486 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.042 | 0.298 |
Number of reflections | 36480 | |
<I/σ(I)> | 11.47 | 2.68 |
Completeness [%] | 100.0 | 100 |
Redundancy | 2 | 2 |
CC(1/2) | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100-150mM lithium citrate, 100mM imidazole pH 7.0, 1mM (NH4)2SO4, 10%PEG4000, and 5mM CuCl2 |