7DKP
Crystal structure of E. coli Grx2 in complex with GSH at 1.45 A resolution
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 | 2017-07-16 |
Detector | DECTRIS EIGER X 4M |
Wavelength(s) | 0.968 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.840, 169.451, 49.842 |
Unit cell angles | 90.00, 93.51, 90.00 |
Refinement procedure
Resolution | 42.893 - 1.450 |
R-factor | 0.1394 |
Rwork | 0.138 |
R-free | 0.16040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kx4 |
RMSD bond length | 0.016 |
RMSD bond angle | 1.881 |
Data reduction software | XDS (Jan 31, 2020 (BUILT 20200131)) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.940 | 1.476 |
High resolution limit [Å] | 1.449 | 1.449 |
Rmerge | 0.099 | 0.635 |
Rmeas | 0.113 | 0.726 |
Rpim | 0.055 | 0.349 |
Number of reflections | 137631 | 6882 |
<I/σ(I)> | 8.7 | |
Completeness [%] | 94.7 | 89.2 |
Redundancy | 4.2 | 4.2 |
CC(1/2) | 0.997 | 0.759 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293.15 | Protein solution: 25mg/ml in 25mM Tris pH 8.0, 150 mM NaCl, 20 mM GSH, 10 mM DHA Reservoir condition: 0.2M Ammonium acetate, 0.1M Sodium citrate tribasic dihydrate pH 5.6, 30% w/v Polyethylene glycol 4,000. Protein and reservoir mixed in 1:1, 1:2 and 2:1 ratio, set up using MRC Swissci 3 well plates with drop size of 150 nl. |