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 |