6Q9T
Protein-aromatic foldamer complex crystal structure
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-16 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.980112 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 79.300, 80.960, 45.620 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.620 - 2.680 |
R-factor | 0.21732 |
Rwork | 0.215 |
R-free | 0.26025 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.013 |
RMSD bond angle | 2.009 |
Data reduction software | XDS (VERSION Nov 11, 2017 BUILT=20171111) |
Data scaling software | XDS (VERSION Nov 11, 2017 BUILT=20171111) |
Phasing software | PHASER (2.7.17) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.620 | 2.840 |
High resolution limit [Å] | 2.680 | 2.680 |
Rmeas | 0.099 | 0.990 |
Number of reflections | 8622 | 1262 |
<I/σ(I)> | 17.96 | 2.02 |
Completeness [%] | 98.6 | 91.3 |
Redundancy | 12.8 | 12.64 |
CC(1/2) | 0.998 | 0.859 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.7 | 293 | Ammonium sulfate 0.2 M, Sodium acetate 0.1 M pH 5.7, PEG 4000 14%, Sodium azide 3 mM |