8SV4
7-Deazapurines and 5-Halogenpyrimidine DNA duplex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-11-19 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97857 |
Spacegroup name | P 62 |
Unit cell lengths | 92.539, 92.539, 78.896 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 27.600 - 2.300 |
R-factor | 0.21599 |
Rwork | 0.214 |
R-free | 0.25355 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 1.567 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 27.600 | 27.600 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.051 | 1.471 | |
Rmeas | 0.166 | 0.053 | 1.557 |
Rpim | 0.044 | 0.014 | 0.485 |
Number of reflections | 17002 | 1764 | 1573 |
<I/σ(I)> | 4.2 | ||
Completeness [%] | 98.9 | 100 | 90.8 |
Redundancy | 13.8 | 14.8 | 7.1 |
CC(1/2) | 0.999 | 0.595 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 291 | 0.2 M Ammonium Sulfate, 0.1 M Sodium acetate trihydrate and 25% (w/v) PEG 4000 |