1HJ6
ISOCITRATE DEHYDROGENASE S113E MUTANT COMPLEXED WITH ISOPROPYLMALATE, NADP+ AND MAGNESIUM (FLASH-COOLED)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 1999-10-15 |
Detector | ADSC CCD |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 102.300, 102.300, 150.500 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 6.000 - 2.000 |
R-factor | 0.206 |
Rwork | 0.206 |
R-free | 0.24600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | IDH-ISOPROPYLMALATE COMPLEX STRUCTURE (A. MESECAR D.E. KOSHLAND UNPUBLISHED DATA) |
RMSD bond length | 0.006 |
RMSD bond angle | 1.200 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | X-PLOR (3.851) |
Refinement software | X-PLOR (3.851) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 21.200 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.088 * | 0.709 * |
Total number of observations | 265721 * | |
Number of reflections | 56218 * | |
<I/σ(I)> | 9.3 | 2.5 |
Completeness [%] | 98.8 * | 100 |
Redundancy | 4.7 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 5.4 * | 4 * | 34-44% (NH4)2SO4, 35MM NA2HPO4, 9 MM CITRIC ACID, 100 MM NACL, 0.2 MM DTT, PH 5.4 |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | sodium phosphate | 70 (mM) | |
2 | 1 | drop | citric acid | 18 (mM) | |
3 | 1 | drop | 200 (mM) | ||
4 | 1 | drop | dithiothreitol | 0.4 (mM) | |
5 | 1 | reservoir | ammonium sulfate | 34-44 (%) | |
6 | 1 | reservoir | sodium phosphate | 35 (mM) | |
7 | 1 | reservoir | citric acid | 9 (mM) | |
8 | 1 | reservoir | 100 (mM) | ||
9 | 1 | reservoir | dithiothreitol | 0.2 (mM) |