7N7M
Crystal Structure of PI5P4KIIAlpha complex with BI-2536
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-28 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 136.411, 136.411, 95.006 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 40.000 - 2.600 |
R-factor | 0.1973 |
Rwork | 0.195 |
R-free | 0.23570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ybx |
RMSD bond length | 0.008 |
RMSD bond angle | 1.228 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC (5.8.0218) |
Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 2.690 |
High resolution limit [Å] | 2.600 | 5.600 | 2.600 |
Rmerge | 0.082 | 0.045 | 0.827 |
Rmeas | 0.087 | 0.047 | 0.907 |
Rpim | 0.027 | 0.015 | 0.356 |
Number of reflections | 16167 | 1736 | 1461 |
<I/σ(I)> | 12 | ||
Completeness [%] | 97.5 | 95.5 | 91 |
Redundancy | 9.6 | 9.7 | 5.7 |
CC(1/2) | 0.999 | 0.708 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.2 M Lithium sulfate monohydrate, 0.1 M HEPES pH 7.5, 25% (w/v) Polyethylene glycol 3350 |