4IDV
Crystal Structure of NIK with compound 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol (13V)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.378, 146.014, 254.701 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.140 - 2.900 |
R-factor | 0.2066 |
Rwork | 0.203 |
R-free | 0.26940 |
Structure solution method | MOLECULAR REPLACEMENT |
Data scaling software | SCALA (3.2.5) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 127.350 | 42.718 | 3.060 |
High resolution limit [Å] | 2.900 | 9.170 | 2.900 |
Rmerge | 0.144 | 0.050 | 0.666 |
Total number of observations | 6763 | 12962 | |
Number of reflections | 31375 | ||
<I/σ(I)> | 9.3 | 12.2 | 1 |
Completeness [%] | 81.3 | 87 | 63.8 |
Redundancy | 3.7 | 5.8 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |