3MW0
X-ray structure of the doubly hydroxylated iron complex-NikA species, NikA1/O2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Collection date | 2008-11-06 |
| Wavelength(s) | 0.8726 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.983, 94.511, 125.105 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.260 - 2.300 |
| R-factor | 0.17762 |
| Rwork | 0.174 |
| R-free | 0.24436 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1zlq |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.320 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.600 | |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 46496 | |
| <I/σ(I)> | 13.1 | 5.7 |
| Completeness [%] | 98.0 | 94 |
| Redundancy | 7.2 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 293 | 1.8M ammonium sulfate, 0.1M sodium acetate, pH 4.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
