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 |