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 |
