5WIY
Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-07-21 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.075 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 162.040, 69.180, 78.600 |
Unit cell angles | 90.00, 117.83, 90.00 |
Refinement procedure
Resolution | 51.926 - 2.230 |
R-factor | 0.1983 |
Rwork | 0.196 |
R-free | 0.23870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5wfl |
RMSD bond length | 0.007 |
RMSD bond angle | 0.934 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.930 | 2.310 |
High resolution limit [Å] | 2.230 | 2.230 |
Rmerge | 0.858 | 2.115 |
Number of reflections | 37651 | 3724 |
<I/σ(I)> | 28.5 | 2.46 |
Completeness [%] | 99.4 | 98.37 |
Redundancy | 8.7 | 8.2 |
CC(1/2) | 0.909 | 0.225 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 290 | 1.2 - 1.5 M Ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5 |