5M4F
Complex structure of human protein kinase CK2 catalytic subunit with the inhibitor 4'-carboxy-6,8-chloro-flavonol (FLC21) crystallized under low-salt conditions
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-03-09 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.033, 79.569, 82.142 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.464 - 1.519 |
R-factor | 0.1632 |
Rwork | 0.163 |
R-free | 0.18260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nsz |
RMSD bond length | 0.014 |
RMSD bond angle | 1.290 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.500 | 1.574 |
High resolution limit [Å] | 1.519 | 1.519 |
Rmerge | 0.059 | 0.787 |
Number of reflections | 49151 | |
<I/σ(I)> | 15.82 | 1.89 |
Completeness [%] | 100.0 | 99 |
Redundancy | 4.1 | 4 |
CC(1/2) | 0.999 | 0.661 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | PROTEIN STOCK SOLUTION: 6 MG/ML CK2ALPHA1-335 IN 0.5 M NACL, 25 MM TRIS/HCL, PH 8.5; INHIBITOR STOCK SOLUTION: 10 MM INHIBITOR IN DMSO; PROTEIN/INHIBITOR COMPLEX SOLUTION: 90 MICROLITER PROTEIN STOCK SOLUTION + 10 MICROLITER INHIBITOR STOCK SOLUTION; RESERVOIR SOLUTION: 24 % PEG3350, 0.2 M KCl; DROP SOLUTION BEFORE EQULIBRATION: 0.5 MICROLITER PROTEIN/INHIBITOR COMPLEX SOLUTION + 0.5 MICROLITER RESERVOIR SOLUTION |