2JI3
X-ray structure of the iron-peroxide intermediate of superoxide reductase (E114A mutant) from Desulfoarculus baarsii
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-04-08 |
| Detector | ADSC CCD |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 69.450, 82.900, 202.660 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.130 - 1.950 |
| R-factor | 0.217 |
| Rwork | 0.217 |
| R-free | 0.24900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1vzi |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.500 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.100 | 2.060 |
| High resolution limit [Å] | 1.950 | 1.940 |
| Rmerge | 0.090 | 0.600 |
| Number of reflections | 42838 | |
| <I/σ(I)> | 10.27 | 2.09 |
| Completeness [%] | 97.8 | 94.7 |
| Redundancy | 4 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 293 | 16 % PEG 4000, 100 MM TRIS/HNO3 PH9.0, 0.2 M CA(NO3)2 AND 25 MG/ML PROTEIN MIXED 1:1, HANGING DROP VAPOUR DIFFUSION, 20C, pH 9.00 |
