7NB3
Crystal structure of human choline alpha in complex with an inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-04-23 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.926, 120.199, 131.187 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.128 - 2.000 |
Rwork | 0.189 |
R-free | 0.23420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ckq |
RMSD bond length | 0.008 |
RMSD bond angle | 1.511 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.300 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.054 | 0.625 |
Number of reflections | 60320 | 8653 |
<I/σ(I)> | 17.3 | 2.3 |
Completeness [%] | 99.6 | 99.6 |
Redundancy | 4.4 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 18-20% Peg-mme 5000, 0.1 M Magnesium Formate, 0.1 M HEPES pH 7.0 |