4IN4
Crystal structure of cpd 15 bound to Keap1 Kelch domain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-04-23 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 80.604, 96.509, 142.462 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 96.510 - 2.590 |
| R-factor | 0.1937 |
| Rwork | 0.191 |
| R-free | 0.24960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1zgk |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.931 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 96.700 | 2.730 |
| High resolution limit [Å] | 2.590 | 2.590 |
| Rmerge | 0.200 | 0.840 |
| Number of reflections | 35183 | |
| <I/σ(I)> | 9.5 | 3.4 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.3 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | 3.5M Sodium Formate pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K |
