5HX6
Crystal structure of RIP1 kinase with a benzo[b][1,4]oxazepin-4-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-03 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.078 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.600, 101.350, 131.060 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 80.180 - 2.230 |
R-factor | 0.2015 |
Rwork | 0.199 |
R-free | 0.24760 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 131.000 |
High resolution limit [Å] | 2.230 |
Number of reflections | 28389 |
<I/σ(I)> | 15.2 |
Completeness [%] | 99.4 |
Redundancy | 4.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 310 | Well solution 26 % PEG 4K, 0.1 M HEPES pH 7.5; co-crystallized with NEC-4 and cmpd 8 back soaked into crystals at 5mM concentration Cryo was transfer 6 % to 25 % glycerol added to well solution |