4XJV
Crystal structure of human thioesterase 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2013-01-24 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 96.070, 96.070, 159.960 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.817 - 2.800 |
R-factor | 0.2969 |
Rwork | 0.294 |
R-free | 0.34490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3flb |
RMSD bond length | 0.003 |
RMSD bond angle | 0.725 |
Data reduction software | d*TREK (9.9.9.1L) |
Data scaling software | d*TREK (9.9.9.1L) |
Phasing software | PHENIX (1.9-1692) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 24.817 | 67.930 | 2.900 |
High resolution limit [Å] | 2.800 | 6.030 | 2.800 |
Rmerge | 0.087 | 0.031 | 0.487 |
Total number of observations | 113166 | 11419 | 11380 |
Number of reflections | 9601 | ||
<I/σ(I)> | 12.8 | 39.1 | 2.9 |
Completeness [%] | 99.9 | 99.3 | 100 |
Redundancy | 11.7 | 10.79 | 11.82 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 298 | Rod-shaped crystals of TE2 (10 mg/ml with 10 mM fresh DTT) were grown using the vapor diffusion method at 25 C, using a 1:1 drop to well ratio. The well solutions contained 1.64 M NaH2PO4, 0.42 M K2HPO4 and 50 mM HEPES. Crystals were cryoprotected by transfer to paratone. |