3O1S
Iron-Catalyzed Oxidation Intermediates Captured in A DNA Repair Dioxygenase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Wavelength(s) | 0.9266 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.400, 75.950, 51.740 |
| Unit cell angles | 90.00, 107.85, 90.00 |
Refinement procedure
| Resolution | 15.000 - 1.580 |
| R-factor | 0.1999 |
| Rwork | 0.198 |
| R-free | 0.24311 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bie |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.321 |
| 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 | 1.530 |
| High resolution limit [Å] | 1.480 | 1.480 |
| Rmerge | 0.040 | 0.435 |
| Number of reflections | 48943 | |
| <I/σ(I)> | 17.8 | 2.1 |
| Completeness [%] | 96.8 | 95.2 |
| Redundancy | 2.7 | 2.4 |
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 |
