1NF6
X-ray structure of the Desulfovibrio desulfuricans bacterioferritin: the diiron site in different catalytic states ("cycled" structure: reduced in solution and allowed to reoxidise before crystallisation)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2001-02-18 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.933 |
Spacegroup name | P 21 3 |
Unit cell lengths | 225.790, 225.790, 225.790 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.350 |
R-factor | 0.197 |
Rwork | 0.197 |
R-free | 0.26700 |
Structure solution method | structure solved using the native as-isolated structure as starting model |
Starting model (for MR) | as-isolated model for this protein; phases obtained by MAD at the iron K edge. |
RMSD bond length | 0.004 |
RMSD bond angle | 0.015 |
Data reduction software | DENZO |
Data scaling software | SCALA |
Phasing software | CNS |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.430 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.062 | 0.216 |
Total number of observations | 477229 * | |
Number of reflections | 152336 | |
<I/σ(I)> | 6.8 | 2.7 |
Completeness [%] | 96.5 | 99 |
Redundancy | 3.1 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 3.6 * | 293 | Coelho, A.V., (2001) Acta Crystallogr., Sect.D, 57, 326. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | ammonium sulfate | 2.0 (M) | |
2 | 1 | reservoir | acetate | 0.1 (M) | pH3.6 |
3 | 1 | drop | protein | 13 (mg/ml) |