4J9H
Crystal structure of the ABL-SH3 domain complexed with the designed high-affinity peptide ligand P7 at pH 8
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-01-28 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97 |
Spacegroup name | P 32 |
Unit cell lengths | 86.553, 86.553, 45.261 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.522 - 1.700 |
R-factor | 0.1605 |
Rwork | 0.158 |
R-free | 0.20940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2o88 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.920 |
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] | 74.957 | 19.520 | 1.730 |
High resolution limit [Å] | 1.700 | 8.830 | 1.700 |
Rmerge | 0.059 | 0.017 | 0.501 |
Total number of observations | 1128 | 9432 | |
Number of reflections | 41520 | ||
<I/σ(I)> | 18.2 | 48 | 3.1 |
Completeness [%] | 99.4 | 91.3 | 98.6 |
Redundancy | 4.1 | 4.2 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 288 | 2M ammonium sulphate, 10% glicerol and 0.1 M Tris-HCl , pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 288K |