4C8R
Human gamma-butyrobetaine dioxygenase (BBOX1) in complex with Ni(II) and N-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cysteine (AR692B)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-03-14 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 195.744, 91.659, 167.132 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.420 - 2.820 |
| R-factor | 0.215 |
| Rwork | 0.215 |
| R-free | 0.24400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3o2g |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.300 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | CNS (1.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.420 | 2.900 |
| High resolution limit [Å] | 2.820 | 2.820 |
| Rmerge | 0.200 | 0.800 |
| Number of reflections | 71043 | |
| <I/σ(I)> | 4.01 | 1.91 |
| Completeness [%] | 97.8 | 99.3 |
| Redundancy | 3.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.2 M AMMONIUM CITRATE, 10MM NISO4, 2% 1,6-DIAMINOHEXANE, 19% PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K, pH 7.5 |
