4J9G
Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH7
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-07-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97951 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 86.309, 86.309, 45.236 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.701 - 1.800 |
R-factor | 0.2084 |
Rwork | 0.206 |
R-free | 0.24410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2o88 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.394 |
Data reduction software | XDS |
Data scaling software | Aimless (0.1.26) |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 74.746 | 45.240 | 1.840 |
High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
Rmerge | 0.069 | 0.036 | 0.543 |
Total number of observations | 926 | 2617 | |
Number of reflections | 17945 | ||
<I/σ(I)> | 14.2 | 27.1 | 2.5 |
Completeness [%] | 98.1 | 97.7 | 68.6 |
Redundancy | 6.2 | 5.4 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 2M ammonium sulphate, 50 mM Litium Formiate, 10% glicerol, and 0.1 M MOPS , pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 298K |