4B2J
COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-11-20 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | F 41 3 2 |
Unit cell lengths | 142.900, 142.900, 142.900 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.900 |
R-factor | 0.16624 |
Rwork | 0.165 |
R-free | 0.18639 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ccc |
RMSD bond length | 0.032 |
RMSD bond angle | 2.851 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.010 | 0.600 |
Number of reflections | 10355 | |
<I/σ(I)> | 20.8 | 4.6 |
Completeness [%] | 99.9 | 100 |
Redundancy | 14 | 14 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 0.1 M HEPES PH 7.5, PEG 400 30% (V/V), 2.5 M NACL, 0.2 M MGCL2 |