5CLD
Alkylpurine DNA glycosylase AlkD bound to DNA containing an oxocarbenium-intermediate analog and a free 3-methyladenine nucleobase
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 | 38.202, 92.826, 48.309 |
Unit cell angles | 90.00, 113.71, 90.00 |
Refinement procedure
Resolution | 34.979 - 1.541 |
R-factor | 0.1508 |
Rwork | 0.149 |
R-free | 0.17920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3bvs |
RMSD bond length | 0.006 |
RMSD bond angle | 1.049 |
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 | 0.057 | 0.036 | 0.255 |
Rmeas | 0.062 | 0.038 | 0.277 |
Rpim | 0.023 | 0.014 | 0.105 |
Total number of observations | 313407 | ||
Number of reflections | 44235 | ||
<I/σ(I)> | 14.9 | 6.902 | |
Completeness [%] | 97.2 | 97.5 | 92.2 |
Redundancy | 7.1 | 7.4 | 6.4 |
CC(1/2) | 0.999 | 0.972 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.7 | 294 | 19% w/v PEG4000, 42 mM sodium acetate, pH 4.6, 85 mM ammonium acetate, 5% v/v glycerol |