6CXU
Structure of the S167H mutant of human indoleamine 2,3 dioxygenase in complex with tryptophan and cyanide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-03-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.18076 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.910, 97.950, 129.340 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.490 |
R-factor | 0.20368 |
Rwork | 0.201 |
R-free | 0.24955 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2d0t |
RMSD bond length | 0.007 |
RMSD bond angle | 1.146 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.590 |
High resolution limit [Å] | 2.490 | 2.490 |
Rmerge | 0.093 | 2.960 |
Rpim | 0.037 | 1.180 |
Number of reflections | 39398 | 4375 |
<I/σ(I)> | 12 | 0.8 |
Completeness [%] | 100.0 | 100 |
Redundancy | 8.2 | 8.3 |
CC(1/2) | 0.497 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 10 | 277 | 0.1 M sodium thiosulfate, 0.1 M CAPS, pH 10, 20% PEG8000 |