4AJA
3D structure of E. coli Isocitrate Dehydrogenase in complex with Isocitrate, calcium(II) and thioNADP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 104.010, 104.010, 149.563 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.515 - 1.799 |
R-factor | 0.1843 |
Rwork | 0.183 |
R-free | 0.20400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ai2 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.086 |
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] | 50.000 | 1.910 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.070 | 0.630 |
Number of reflections | 76263 | |
<I/σ(I)> | 17.7 | 2.7 |
Completeness [%] | 99.4 | 96.7 |
Redundancy | 7.2 | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 1.85 M NH4SO4, 50 MM CITRIC ACID/NA2HPO4 BUFFER PH 5.8, 0.1 M NACL AND 0.2 M DTT |