5VHV
Pseudomonas fluorescens alkylpurine DNA glycosylase AlkC bound to DNA containing an oxocarbenium-intermediate analog
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 12.3.1 |
| Synchrotron site | ALS |
| Beamline | 12.3.1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2016-09-30 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.99189 |
| Spacegroup name | P 61 |
| Unit cell lengths | 198.373, 198.373, 60.189 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.292 - 1.799 |
| R-factor | 0.1421 |
| Rwork | 0.141 |
| R-free | 0.16380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5vi0 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.059 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 100.000 | 100.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 3.880 | 1.800 |
| Rmerge | 0.092 | 0.063 | 0.490 |
| Rmeas | 0.097 | 0.066 | 0.520 |
| Rpim | 0.031 | 0.021 | 0.172 |
| Total number of observations | 1208363 | ||
| Number of reflections | 124523 | ||
| <I/σ(I)> | 14 | ||
| Completeness [%] | 99.1 | 99.8 | 97.1 |
| Redundancy | 9.7 | 10.3 | 9.1 |
| CC(1/2) | 0.997 | 0.906 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 294.15 | 18% pentaerythritol propoxylate, 100 mM MES, pH 6.1 |
