6WK7
Crystal Structure Analysis of a poly(thymine) DNA duplex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH2R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2016-09-29 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | I 2 3 |
Unit cell lengths | 67.665, 67.665, 67.665 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.624 - 2.423 |
R-factor | 0.2311 |
Rwork | 0.228 |
R-free | 0.26250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1d3x |
RMSD bond length | 0.011 |
RMSD bond angle | 1.288 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (1.12) |
Refinement software | PHENIX (1.12-2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.460 |
High resolution limit [Å] | 2.420 | 6.560 | 2.420 |
Rmerge | 0.054 | 0.024 | 0.362 |
Rmeas | 0.057 | 0.026 | 0.382 |
Rpim | 0.017 | 0.008 | 0.120 |
Total number of observations | 22011 | ||
Number of reflections | 2064 | 119 | 89 |
<I/σ(I)> | 10.9 | ||
Completeness [%] | 99.3 | 98.3 | 88.1 |
Redundancy | 10.7 | 9.6 | 9.6 |
CC(1/2) | 1.000 | 0.949 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | magnesium chloride hexahydrate, MOPS, ammonium sulfate, spermine |