1NJY
THYMINE-THYMINE MISMATCH AT THE POLYMERASE ACTIVE SITE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12B |
| Synchrotron site | NSLS |
| Beamline | X12B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-10-14 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0001 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.980, 93.724, 106.214 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 * - 2.000 |
| R-factor | 0.232 |
| Rwork | 0.209 |
| R-free | 0.36100 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2bdp |
| RMSD bond length | 0.006 |
| RMSD bond angle | 22.500 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.076 * | 0.564 * |
| Total number of observations | 259656 * | |
| Number of reflections | 58937 | |
| <I/σ(I)> | 20.6 | 3.1 |
| Completeness [%] | 99.4 | 99.9 |
| Redundancy | 4.4 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 290 | Johnson, S.J., (2003) Proc.Natl.Acad.Sci.USA, 100, 3895. * |
Crystallization Reagents
| ID | crystal ID | solution ID | reagent name | concentration | details |
| 1 | 1 | 1 | AMMONIUM SULFATE | ||
| 2 | 1 | 1 | MAGNESIUM SULFATE | ||
| 3 | 1 | 1 | MPD | ||
| 4 | 1 | 1 | MES | ||
| 5 | 1 | 1 | water | ||
| 6 | 1 | 2 | AMMONIUM SULFATE | ||
| 7 | 1 | 2 | MAGNESIUM SULFATE | ||
| 8 | 1 | 2 | MPD |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 12 (mg/ml) | |
| 2 | 1 | reservoir | ammonium sulfate | 49 (%sat) | |
| 3 | 1 | reservoir | 2.5 (%(v/v)) | ||
| 4 | 1 | reservoir | 100 (mM) | pH5.8 | |
| 5 | 1 | reservoir | 10 (mM) |
