4YY5
Computationally designed left-handed alpha/alpha toroid with 3 repeats in space group P43212
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-12-10 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 40.184, 40.184, 217.676 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.780 |
R-factor | 0.2012 |
Rwork | 0.197 |
R-free | 0.27190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Computationally designed model |
RMSD bond length | 0.018 |
RMSD bond angle | 1.921 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.880 |
High resolution limit [Å] | 2.780 | 5.990 | 2.780 |
Rmerge | 0.048 | 0.039 | 0.136 |
Rmeas | 0.050 | 0.041 | 0.142 |
Rpim | 0.013 | 0.009 | 0.041 |
Total number of observations | 62120 | ||
Number of reflections | 5071 | ||
<I/σ(I)> | 28 | ||
Completeness [%] | 98.9 | 97.1 | 98.2 |
Redundancy | 12.3 | 17 | 10.6 |
CC(1/2) | 0.999 | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 298 | 45% PEG 400 |