5OAJ
Crystal structure of mutant AChBP in complex with tropisetron (T53F, Q74R, Y110A, I135S, G162E)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 150 |
Detector technology | PIXEL |
Collection date | 2015-03-06 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.91739 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 100.239, 137.469, 103.666 |
Unit cell angles | 90.00, 90.79, 90.00 |
Refinement procedure
Resolution | 42.660 - 2.470 |
R-factor | 0.17457 |
Rwork | 0.173 |
R-free | 0.20781 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xys |
RMSD bond length | 0.018 |
RMSD bond angle | 1.969 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.660 | 2.510 |
High resolution limit [Å] | 2.470 | 2.470 |
Rmerge | 0.051 | 0.270 |
Number of reflections | 97730 | 4799 |
<I/σ(I)> | 14.2 | 4.3 |
Completeness [%] | 97.2 | 97.3 |
Redundancy | 3.7 | 3.8 |
CC(1/2) | 0.989 | 0.854 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | Reservoir condition: 20% PEG3350, 0.2 M Na citrate. Protein buffer: 50 mM tris, 250 mM NaCl, pH 7.5, 5 mM tropisetron |