4U7G
Oxidized quinone reductase 2 in complex with CK2 inhibitor TBBz
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH2R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-06-07 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.240, 83.170, 106.650 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 18.180 - 1.960 |
R-factor | 0.1776 |
Rwork | 0.175 |
R-free | 0.22700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qr2 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.182 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 18.185 | 18.185 | 2.010 |
High resolution limit [Å] | 1.910 | 6.040 | 1.910 |
Rmerge | 0.041 | 0.415 | |
Rmeas | 0.126 | ||
Rpim | 0.058 | 0.026 | 0.346 |
Total number of observations | 161368 | 5798 | 6875 |
Number of reflections | 36697 | ||
<I/σ(I)> | 7.5 | 13.4 | 2 |
Completeness [%] | 92.8 | 96.4 | 57.3 |
Redundancy | 4.4 | 4.3 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 1.7M Ammonium sulfate, 0.1M Hepes pH 7.0 |