2YIV
NI,FE-CODH with n-butylisocyanate state
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.700, 75.240, 71.220 |
Unit cell angles | 90.00, 111.38, 90.00 |
Refinement procedure
Resolution | 18.900 - 1.280 |
R-factor | 0.1139 |
Rwork | 0.112 |
R-free | 0.14330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3b53 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.976 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.300 |
High resolution limit [Å] | 1.280 | 1.280 |
Rmerge | 0.050 | 0.440 |
Number of reflections | 138376 | |
<I/σ(I)> | 14.57 | 2.64 |
Completeness [%] | 97.2 | 82.2 |
Redundancy | 3.7 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |