Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-08-02 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.780, 67.733, 94.544 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.200 - 1.710 |
R-factor | 0.1833 |
Rwork | 0.182 |
R-free | 0.21112 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2peq |
RMSD bond length | 0.018 |
RMSD bond angle | 1.592 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.200 | 1.760 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.047 | 0.430 |
Number of reflections | 31245 | |
<I/σ(I)> | 29.9 | 2.2 |
Completeness [%] | 96.2 | 71.8 |
Redundancy | 5.2 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 292 | 0.1M sodium acetate, 1.0M 1,6-hexanediol, 0.01M cobalt(II) chloride, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K |