5CL6
Alkylpurine DNA glycosylase AlkD bound to DNA containing a 3-methyladenine analog or DNA containing an abasic site and a free nucleobase (33% substrate/67% product at 72 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 | 2014-08-02 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.389, 93.282, 48.077 |
| Unit cell angles | 90.00, 112.72, 90.00 |
Refinement procedure
| Resolution | 35.048 - 1.541 |
| R-factor | 0.1544 |
| Rwork | 0.153 |
| R-free | 0.18280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bvs |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.043 |
| 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 | 1.570 |
| High resolution limit [Å] | 1.540 | 4.180 | 1.540 |
| Rmerge | 0.058 | 0.044 | 0.184 |
| Rmeas | 0.062 | 0.048 | 0.199 |
| Rpim | 0.023 | 0.018 | 0.075 |
| Total number of observations | 342664 | ||
| Number of reflections | 45888 | ||
| <I/σ(I)> | 19 | 10.262 | |
| Completeness [%] | 99.4 | 95.2 | 93.9 |
| Redundancy | 7.5 | 7.2 | 6.8 |
| CC(1/2) | 0.997 | 0.988 |
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 |
