5CL5
Alkylpurine DNA glycosylase AlkD bound to DNA containing a 3-methyladenine analog or DNA containing an abasic site and a free nucleobase (51% substrate/49% product at 48 hours)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-08-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.341, 93.400, 48.117 |
| Unit cell angles | 90.00, 112.85, 90.00 |
Refinement procedure
| Resolution | 35.333 - 1.569 |
| R-factor | 0.1593 |
| Rwork | 0.158 |
| R-free | 0.18920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bvs |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.052 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.600 |
| High resolution limit [Å] | 1.569 | 4.260 | 1.569 |
| Rmerge | 0.063 | 0.029 | 0.422 |
| Rmeas | 0.073 | 0.034 | 0.492 |
| Rpim | 0.035 | 0.016 | 0.249 |
| Total number of observations | 181323 | ||
| Number of reflections | 43466 | ||
| <I/σ(I)> | 11.4 | 3.133 | |
| Completeness [%] | 99.9 | 99.1 | 98.9 |
| Redundancy | 4.2 | 4.2 | 3.7 |
| CC(1/2) | 0.999 | 0.893 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.7 | 294 | 15% w/v PEG4000, 42 mM sodium acetate, pH 4.6, 85 mM ammonium acetate, 5% v/v glycerol |
