3I5E
Allosteric Modulation of DNA by Small Molecules
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.999 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 31.827, 25.636, 34.173 |
| Unit cell angles | 90.00, 116.72, 90.00 |
Refinement procedure
| Resolution | 15.910 - 0.980 |
| R-factor | 0.11027 |
| Rwork | 0.108 |
| R-free | 0.14369 |
| Structure solution method | AB INITIO PHASING |
| RMSD bond length | 0.033 |
| RMSD bond angle | 3.444 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | SHELX |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.910 | 2.630 |
| High resolution limit [Å] | 0.980 | 0.980 |
| Rmerge | 0.050 | 0.075 |
| Number of reflections | 14260 | |
| <I/σ(I)> | 18.7 | 8.3 |
| Completeness [%] | 84.8 | |
| Redundancy | 2.5 | 1.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277.15 | 21% 2-methyl-2,4-pentanediol (MPD), 35 mM calcium acetate, 10 mM Tris pH 7.5 equilibrated in sitting drops against a reservoir of 35% MPD at 4 C., VAPOR DIFFUSION, SITTING DROP, temperature 277.15K |
