2PVX
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 |
| Wavelength(s) | 0.8577 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.260, 45.840, 95.080 |
| Unit cell angles | 90.00, 98.43, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.040 |
| R-factor | 0.139 |
| Rwork | 0.139 |
| R-free | 0.18000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bq8 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 2.300 |
| 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] | 50.000 | 1.080 |
| High resolution limit [Å] | 1.040 | 1.040 |
| Rmerge | 0.057 | 0.584 |
| Number of reflections | 177843 | |
| <I/σ(I)> | 37 | 2.6 |
| Completeness [%] | 95.0 | 92.3 |
| Redundancy | 4.4 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 62% Ammonium Sulphate 0.1 M Sodium Acetate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
