2B2B
Structural distortions in psoralen cross-linked DNA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 298 |
| Detector technology | CCD |
| Collection date | 2003-03-03 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 69.007, 22.496, 44.670 |
| Unit cell angles | 90.00, 128.80, 90.00 |
Refinement procedure
| Resolution | 26.890 - 1.500 |
| R-factor | 0.21549 |
| Rwork | 0.210 |
| R-free | 0.26162 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fhy |
| RMSD bond length | 0.016 |
| RMSD bond angle | 3.111 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | EPMR |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 26.890 | 1.590 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.081 | 0.628 |
| Number of reflections | 7306 | |
| <I/σ(I)> | 18.2 | 1.4 |
| Completeness [%] | 83.0 | 50.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 0.5 mM HMT-d(CCGCTAGCGG), 30 mM NaCacodylate (pH = 7.0), 25 mM calcium chloride and 5% 2-methyl-2,4-pentanediol (MPD) against a 30 mL reservoir solution of 15% MPD (boosted to 20% two weeks later), VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | NaCacodylate | ||
| 2 | 1 | 1 | calcium chloride | ||
| 3 | 1 | 1 | MPD | ||
| 4 | 1 | 1 | H2O | ||
| 5 | 1 | 2 | NaCacodylate | ||
| 6 | 1 | 2 | calcium chloride | ||
| 7 | 1 | 2 | H2O |
