5CLB
Alkylpurine DNA glycosylase AlkD bound to DNA containing a 3-methyladenine analog (9-mer A)
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 | 2015-03-18 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 127.439, 55.405, 47.969 |
| Unit cell angles | 90.00, 105.70, 90.00 |
Refinement procedure
| Resolution | 46.180 - 1.766 |
| R-factor | 0.1653 |
| Rwork | 0.163 |
| R-free | 0.20320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bvs |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.030 |
| 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 | 1.830 |
| High resolution limit [Å] | 1.766 | 3.810 | 1.766 |
| Rmerge | 0.088 | 0.040 | 0.414 |
| Rmeas | 0.099 | 0.046 | 0.471 |
| Rpim | 0.045 | 0.021 | 0.220 |
| Total number of observations | 139873 | ||
| Number of reflections | 30648 | ||
| <I/σ(I)> | 9 | 2.72 | |
| Completeness [%] | 96.7 | 99.9 | 80 |
| Redundancy | 4.6 | 4.6 | 4.2 |
| CC(1/2) | 0.998 | 0.861 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | 22% w/v PEG8000, 50 mM HEPES, pH 7.0, 50 mM calcium chloride |
