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 |