5TI9
Crystal structure of human TDO in complex with Trp and dioxygen, Northeast Structural Genomics Consortium Target HR6161
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X4C |
Synchrotron site | NSLS |
Beamline | X4C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-09-14 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 143.601, 154.009, 87.801 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.932 - 2.500 |
R-factor | 0.1658 |
Rwork | 0.159 |
R-free | 0.23000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nw8 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.283 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.540 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.062 | 0.552 |
Number of reflections | 68351 | |
<I/σ(I)> | 37.3 | 4.3 |
Completeness [%] | 99.9 | 98.5 |
Redundancy | 6.8 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 5.6 | 291 | 50 mM sodium citrate (pH 5.6), 5% (w/v) PEG 3350 and 2% (w/v) Tacsimate (pH 5) |