8SV3
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 | 2018-12-08 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.983, 89.000, 72.566 |
| Unit cell angles | 90.00, 100.44, 90.00 |
Refinement procedure
| Resolution | 44.540 - 1.510 |
| R-factor | 0.17858 |
| Rwork | 0.177 |
| R-free | 0.20968 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.901 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.560 |
| High resolution limit [Å] | 1.510 | 3.250 | 1.510 |
| Rmerge | 0.053 | 0.037 | 0.370 |
| Rmeas | 0.060 | 0.042 | 0.429 |
| Rpim | 0.028 | 0.020 | 0.214 |
| Total number of observations | 327633 | ||
| Number of reflections | 72096 | 7318 | 7145 |
| <I/σ(I)> | 12.3 | ||
| Completeness [%] | 100.0 | 99.9 | 99.8 |
| Redundancy | 4.5 | 4.6 | 3.9 |
| CC(1/2) | 0.996 | 0.997 | 0.857 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 2 M Ammonium Sulphate |
