5IQS
WelO5 bound to Fe(II), Cl, and 2-oxoglutarate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-10-16 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.03 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.757, 86.339, 141.312 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.000 |
R-factor | 0.1906 |
Rwork | 0.189 |
R-free | 0.21920 |
Structure solution method | SAD |
RMSD bond length | 0.004 |
RMSD bond angle | 0.953 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | autoSHARP |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.030 |
High resolution limit [Å] | 2.000 | 5.430 | 2.000 |
Rmerge | 0.119 | 0.044 | 0.614 |
Rmeas | 0.123 | ||
Rpim | 0.033 | ||
Total number of observations | 780989 | ||
Number of reflections | 58739 | ||
<I/σ(I)> | 6.2 | ||
Completeness [%] | 99.3 | 100 | 96.1 |
Redundancy | 13.3 | 13.8 | 12.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG 3350, 0.1 M Bis-tris pH 5.5, 0.1 M sodium acetate pH 4.5 |