7KHN
NicA2 variant N462Y/W427Y in complex with (S)-nicotine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-04-07 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9791 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 81.486, 81.486, 166.304 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 81.490 - 2.310 |
R-factor | 0.201 |
Rwork | 0.197 |
R-free | 0.24370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ttk |
RMSD bond length | 0.005 |
RMSD bond angle | 0.768 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX (1.14_3260_000) |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 81.490 | 2.393 |
High resolution limit [Å] | 2.310 | 2.310 |
Rmerge | 0.108 | 1.094 |
Rmeas | 0.118 | |
Rpim | 0.047 | 0.677 |
Number of reflections | 24936 | 2235 |
<I/σ(I)> | 15.88 | 1.07 |
Completeness [%] | 98.0 | 90.07 |
Redundancy | 6 | 3.2 |
CC(1/2) | 0.995 | 0.440 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 290 | 0.3 M sodium phosphate monobasic monohydrate, 1.0 M potassium phosphate dibasic |