5OME
The cryofrozen atomic resolution X-ray crystal structure of the reduced form (Fe2+) perdeuterated Pyrococcus furiosus Rubredoxin in D2O (100K, 0.75 Angstrom resolution)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-07-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.77 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 33.993, 34.803, 43.233 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 18.363 - 0.747 |
R-factor | 0.1115 |
Rwork | 0.111 |
R-free | 0.12140 |
Structure solution method | AB INITIO PHASING |
RMSD bond length | 0.008 |
RMSD bond angle | 1.010 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | ACORN |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.800 | 0.790 |
High resolution limit [Å] | 0.747 | 0.750 |
Rmerge | 0.054 | 0.202 |
Rmeas | 0.060 | 0.266 |
Rpim | 0.027 | 0.170 |
Number of reflections | 57618 | 2727 |
<I/σ(I)> | 15.8 | 3.4 |
Completeness [%] | 85.7 | 28.3 |
Redundancy | 4.3 | 1.7 |
CC(1/2) | 0.997 | 0.786 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | SEEDED 3.4M EQUIMOLAR NA/K PHOSPHATE BUFFER |