2PVE
NMR and X-ray Analysis of Structural Additivity in Metal Binding Site-Swapped Hybrids of Rubredoxin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-03-08 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.169, 56.860, 38.170 |
| Unit cell angles | 90.00, 112.92, 90.00 |
Refinement procedure
| Resolution | 10.000 - 0.790 |
| R-factor | 0.112 |
| R-free | 0.12500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1c09 |
| RMSD bond length | 0.016 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.000 | 0.820 |
| High resolution limit [Å] | 0.790 | 0.790 |
| Rmerge | 0.054 | 0.197 |
| Number of reflections | 147089 | |
| <I/σ(I)> | 27 | 3.7 |
| Completeness [%] | 90.0 | 36.7 |
| Redundancy | 3.3 | 1.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.5 | 298 | 48% Ammonium Sulphate, 3% Ethanol Glycol, 0.1M Ammonium Acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.50 |
