5CL4
Alkylpurine DNA glycosylase AlkD bound to DNA containing a 3-methyladenine analog or DNA containing an abasic site and a free nucleobase (71% substrate/29% product at 24 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 | 38.247, 93.558, 47.976 |
| Unit cell angles | 90.00, 112.74, 90.00 |
Refinement procedure
| Resolution | 35.275 - 1.866 |
| R-factor | 0.1552 |
| Rwork | 0.153 |
| R-free | 0.19630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bvs |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.021 |
| 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 | 1.950 |
| High resolution limit [Å] | 1.866 | 4.050 | 1.866 |
| Rmerge | 0.084 | 0.044 | 0.590 |
| Rmeas | 0.093 | 0.048 | 0.665 |
| Rpim | 0.039 | 0.021 | 0.304 |
| Total number of observations | 136134 | ||
| Number of reflections | 25843 | ||
| <I/σ(I)> | 11.1 | 3.216 | |
| Completeness [%] | 99.9 | 99.5 | 99.9 |
| Redundancy | 5.3 | 5.3 | 4.5 |
| CC(1/2) | 0.998 | 0.882 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.7 | 294 | 17% w/v PEG4000, 42 mM sodium acetate, pH 4.6, 85 mM ammonium acetate, 5% v/v glycerol |
