6XX4
Crystal structure of the c-Src SH3 domain H122R-Q128E mutant in complex with Ni(II) at pH 7.5 co-crystallized with methyl beta-cyclodextrin
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 | 2013-03-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979464 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 35.571, 35.571, 81.128 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.799 - 1.050 |
R-factor | 0.1668 |
Rwork | 0.166 |
R-free | 0.18430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jz4 |
Data reduction software | XDS |
Data scaling software | Aimless (0.1.30) |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.810 | 30.810 | 1.070 |
High resolution limit [Å] | 1.050 | 5.650 | 1.050 |
Rmerge | 0.036 | 0.038 | 0.487 |
Rmeas | 0.039 | 0.044 | 0.535 |
Rpim | 0.016 | 0.020 | 0.219 |
Total number of observations | 988 | 8428 | |
Number of reflections | 53538 | 209 | 1454 |
<I/σ(I)> | 25.5 | 51.1 | 3.6 |
Completeness [%] | 99.9 | 93.9 | 99.9 |
Redundancy | 6.2 | 4.7 | 5.8 |
CC(1/2) | 0.999 | 0.995 | 0.941 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 1.4 M ammonium sulfate, 0.1 HEPES, 5 mM nickel chloride, 10% glycerol, 10mM methyl beta-cyclodextrin |