7KWK
DNA-DB1879 complex: The DNA sequence 5'-CGCGAATTCGCG-3' presents a binding site for the heterocyclic small molecule (DB1879).
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-28 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.14 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 25.912, 39.945, 65.143 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.050 - 1.370 |
| R-factor | 0.2227 |
| Rwork | 0.221 |
| R-free | 0.26370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bna |
| RMSD bond length | 0.013 |
| RMSD bond angle | 2.045 |
| Data reduction software | HKL-2000 (v721) |
| Data scaling software | HKL-2000 (v721) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.390 |
| High resolution limit [Å] | 1.370 | 3.720 | 1.370 |
| Rmerge | 0.051 | 0.041 | 0.500 |
| Rmeas | 0.053 | 0.043 | 0.526 |
| Rpim | 0.015 | 0.012 | 0.161 |
| Total number of observations | 179467 | ||
| Number of reflections | 14801 | 839 | 681 |
| <I/σ(I)> | 13.4 | ||
| Completeness [%] | 99.6 | 99.6 | 95 |
| Redundancy | 12.1 | 11.5 | 9.7 |
| CC(1/2) | 0.999 | 0.939 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 10% MPD, 0.04M Sodium Cacodylate trihydrate, 0.02M Hexamine Cobalt(III) Chloride, Magnesium Chloride hexahydrate |
