6VBN
Crystal Structure of hTDO2 bound to inhibitor GNE1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-12-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 78.475, 143.044, 147.236 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.370 - 3.180 |
R-factor | 0.199 |
Rwork | 0.196 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4pw8 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.960 |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.8) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 102.600 | 3.340 |
High resolution limit [Å] | 3.170 | 3.170 |
Rmerge | 0.138 | 1.464 |
Rmeas | 0.144 | 1.519 |
Rpim | 0.039 | 0.403 |
Total number of observations | 380597 | 57447 |
Number of reflections | 28850 | 4144 |
<I/σ(I)> | 17.4 | 2.3 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 13.2 | 13.9 |
CC(1/2) | 0.999 | 0.836 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 100 mM MES pH 6.0, 16-19% PEG 6000, 0.2 M calcium chloride, 3% ethylene glycol |