1PUP
CRYSTAL STRUCTURE OF A PEPTIDE NUCLEIC ACID (PNA) DUPLEX AT 1.7 ANGSTROMS RESOLUTION
Experimental procedure
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 285 |
| Detector technology | IMAGE PLATE |
| Collection date | 1995-09-01 |
| Detector | RIGAKU RAXIS II |
| Spacegroup name | P -1 |
| Unit cell lengths | 17.970, 26.920, 33.780 |
| Unit cell angles | 88.20, 79.40, 82.50 |
Refinement procedure
| Resolution | 6.000 - 1.700 |
| R-factor | 0.205 |
| Rwork | 0.205 |
| R-free | 0.25000 |
| Structure solution method | SIR |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.600 |
| Data reduction software | DENZO |
| Data scaling software | CCP4 |
| Phasing software | MLPHARE |
| Refinement software | X-PLOR (3.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.900 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.032 | 0.058 |
| Number of reflections | 5222 | |
| <I/σ(I)> | 13.1 | 7.3 |
| Completeness [%] | 77.0 | 37 |
| Redundancy | 1.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 20 * | drop solution was mixed with an equal volume of reservoir solution * |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | WATER | ||
| 2 | 1 | 1 | NACL | ||
| 3 | 1 | 1 | MGCL2 | ||
| 4 | 1 | 1 | N(C16H33)(CH3)3BR |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | PNA solution | 5 (mg/ml) | |
| 2 | 1 | reservoir | sodium chloride | 300 (mM) | |
| 3 | 1 | reservoir | magnesium chloride | 10 (mM) | |
| 4 | 1 | reservoir | cetyl trimethylammoniumbromide | 1 (mM) |
