5J5H
X-RAY STRUCTURE OF ACETYLCHOLINE BINDING PROTEIN (ACHBP) IN COMPLEX WITH 6-(2-methoxyphenyl)-N4,N4-bis[(pyridin-2-yl)methyl]pyrimidine-2,4-diamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-07-02 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 107.726, 130.443, 107.689 |
Unit cell angles | 90.00, 103.32, 90.00 |
Refinement procedure
Resolution | 48.635 - 2.700 |
R-factor | 0.2233 |
Rwork | 0.222 |
R-free | 0.29690 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.324 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.360 |
High resolution limit [Å] | 2.320 | 6.290 | 2.320 |
Rmerge | 0.105 | 0.024 | |
Rmeas | 0.113 | 0.026 | |
Rpim | 0.049 | 0.009 | 0.841 |
Total number of observations | 867005 | ||
Number of reflections | 119964 | ||
<I/σ(I)> | 6.7 | ||
Completeness [%] | 96.7 | 99.9 | 76.3 |
Redundancy | 7.2 | 7.6 | 5 |
CC(1/2) | 1.000 | 0.345 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 290 | 0.26 M ammonium phosphate monobasic, 35% v/v glycerol |