5KVU
Crystal structure of isocitrate dehydrogenase-2 in complex with NADP(+) from Mycobacterium tuberculosis
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 | 2014-07-25 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0723 |
Spacegroup name | P 1 |
Unit cell lengths | 74.827, 110.861, 114.914 |
Unit cell angles | 86.01, 78.62, 76.79 |
Refinement procedure
Resolution | 48.503 - 2.660 |
R-factor | 0.1809 |
Rwork | 0.178 |
R-free | 0.22800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1j1w |
RMSD bond length | 0.005 |
RMSD bond angle | 0.923 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.720 |
High resolution limit [Å] | 2.660 | 7.240 | 2.670 |
Rmerge | 0.115 | 0.042 | 0.596 |
Rmeas | 0.133 | 0.049 | 0.690 |
Rpim | 0.067 | 0.025 | 0.347 |
Total number of observations | 390141 | ||
Number of reflections | 99474 | ||
<I/σ(I)> | 10.5 | ||
Completeness [%] | 98.7 | 99.5 | 98 |
Redundancy | 3.9 | 3.8 | 3.9 |
CC(1/2) | 0.998 | 0.820 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 291 | 8-10% Tacsimate and 18-20% (w/v) PEG 3,350 |