1WQZ
Complicated water orientations in the minor groove of B-DNA decamer D(CCATTAATGG)2 observed by neutron diffraction measurements
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | NUCLEAR REACTOR |
| Source details | JRR-3M BEAMLINE 1G-A |
| Synchrotron site | JRR-3M |
| Beamline | 1G-A |
| Temperature [K] | 279 |
| Detector technology | IMAGE PLATE |
| Collection date | 2003-05-17 |
| Wavelength(s) | 2.60 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 32.900, 32.900, 96.100 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 3.000 |
| R-factor | 0.252 |
| Rwork | 0.252 |
| R-free | 0.27400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1wqy |
| RMSD bond length | 0.026 |
| RMSD bond angle | 1.060 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 3.180 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.233 | 0.245 |
| Number of reflections | 896 | |
| <I/σ(I)> | 5.803 | 3.633 |
| Completeness [%] | 63.1 | 62.4 |
| Redundancy | 1.23 | 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH (D2O) | 7 | 279 | 30% MPD, 0.1M MAGNESIUM CHLORIDE, 0.1M SODIUM CACODYLATE, 0.002M DNA, pD 6.6, pH 7.0, BATCH (D2O), temperature 279K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | MPD | ||
| 2 | 1 | 1 | MgCl | ||
| 3 | 1 | 1 | SODIUM CACODYLATE | ||
| 4 | 1 | 1 | D2O | ||
| 5 | 1 | 2 | MPD | ||
| 6 | 1 | 2 | MgCl | ||
| 7 | 1 | 2 | D2O |
