7JRA
HUMAN TNF-ALPHA IN COMPLEX WITH 2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-09-10 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.480, 81.710, 92.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.210 - 2.100 |
| R-factor | 0.1961 |
| Rwork | 0.195 |
| R-free | 0.23480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2az5 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 92.970 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 24773 | 3434 |
| <I/σ(I)> | 12.8 | 3.7 |
| Completeness [%] | 99.4 | 96.3 |
| Redundancy | 6.3 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 100 mM HEPES, pH 7.5, 13% (w/v) MePEG5000, 3% (v/v) dioxane |
