3O1R
Iron-Catalyzed Oxidation Intermediates Captured in A DNA Repair Dioxygenase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Wavelength(s) | 0.9266 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.465, 75.830, 51.976 |
| Unit cell angles | 90.00, 108.24, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.770 |
| R-factor | 0.16502 |
| Rwork | 0.162 |
| R-free | 0.21996 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bie |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.636 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.4.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.830 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.618 | 0.618 |
| Number of reflections | 29820 | |
| <I/σ(I)> | 12.9 | 2.1 |
| Completeness [%] | 99.9 | 99.4 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 20% (w/v) PEG 8K, 100 mM Sodium Chloride, 25 mM magnesium chloride, 0.1M cacodylate, pH 6.5,, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
