4TXS
An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline
Experimental procedure
Experimental method | LAUE |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2012-05-23 |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.5415 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 102.177, 102.077, 251.875 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.690 - 2.780 |
R-factor | 0.22328 |
Rwork | 0.220 |
R-free | 0.29365 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.544 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 2.780 |
Number of reflections | 66889 |
<I/σ(I)> | 25.8 |
Completeness [%] | 95.0 |
Redundancy | 6.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | PEG4000, Dithiothreitol, 2-(N-morpholino)ethanesulfonic acid, Glycerin |