5KUB
Bacillus cereus DNA glycosylase AlkD bound to 7-methylguanine nucleobase and DNA containing an oxocarbenium-intermediate analog
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 | 38.450, 93.603, 47.991 |
| Unit cell angles | 90.00, 112.54, 90.00 |
Refinement procedure
| Resolution | 35.031 - 1.730 |
| R-factor | 0.1429 |
| Rwork | 0.141 |
| R-free | 0.17980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bvs |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.028 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX (1.10_2155) |
| Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.790 |
| High resolution limit [Å] | 1.730 | 3.730 | 1.730 |
| Rmerge | 0.061 | 0.047 | 0.215 |
| Rmeas | 0.067 | ||
| Rpim | 0.026 | ||
| Total number of observations | 202151 | ||
| Number of reflections | 31957 | ||
| <I/σ(I)> | 15.7 | 23.2 | 9 |
| Completeness [%] | 97.7 | 98.2 | 96.2 |
| Redundancy | 6.3 | 6.3 | 6 |
| CC(1/2) | 0.998 | 0.987 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.7 | 294 | 17% w/v PEG4000, 42 mM sodium acetate, pH 4.6, 85 mM ammonium acetate, 5% v/v glycerol |
