4IDT
Crystal Structure of NIK with 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine (T28)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Spacegroup name | P 41 |
Unit cell lengths | 84.530, 84.530, 117.947 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.772 - 2.400 |
R-factor | 0.1929 |
Rwork | 0.191 |
R-free | 0.22760 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.118 |
Data scaling software | SCALA (3.1.20) |
Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 84.535 | 84.535 | 2.530 |
High resolution limit [Å] | 2.400 | 7.590 | 2.400 |
Rmerge | 0.085 | 0.035 | 0.397 |
Total number of observations | 4009 | 17587 | |
Number of reflections | 32431 | ||
<I/σ(I)> | 12.8 | 13.8 | 1.8 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 3.7 | 3.8 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |