4YXZ
Computationally designed left-handed alpha/alpha toroid with 9 repeats
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-02-27 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.736, 72.019, 86.186 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.980 - 2.496 |
R-factor | 0.2346 |
Rwork | 0.225 |
R-free | 0.32790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Computationally designed molecule |
RMSD bond length | 0.008 |
RMSD bond angle | 1.038 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.540 |
High resolution limit [Å] | 2.496 | 6.780 | 2.496 |
Rmerge | 0.075 | 0.052 | 0.258 |
Rmeas | 0.079 | 0.055 | 0.292 |
Rpim | 0.023 | 0.016 | 0.133 |
Total number of observations | 94932 | ||
Number of reflections | 9450 | ||
<I/σ(I)> | 14.5 | ||
Completeness [%] | 99.2 | 98.4 | 91.2 |
Redundancy | 10 | 10.8 | 4.5 |
CC(1/2) | 0.998 | 0.960 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 298 | 0.1 M Sodium citrate, 1.0 M Ammonium phosphate monobasic |