3MVZ
X-ray structure of the (hydro)peroxo intermediate NikA/1-Int", after monohydroxylation of the iron complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Detector technology | CCD |
| Collection date | 2009-04-26 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9334 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.727, 94.298, 124.557 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.150 - 1.700 |
| R-factor | 0.16581 |
| Rwork | 0.164 |
| R-free | 0.20040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1zlq |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.391 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.200 | |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 105943 | |
| <I/σ(I)> | 11.2 | 3.4 |
| Completeness [%] | 93.0 | 93 |
| Redundancy | 2.7 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 293 | 1.8M ammonium acetate, 0.1M sodium acetate, pH 4.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
