6A9O
Rational discovery of a SOD1 tryptophan oxidation inhibitor with therapeutic potential for amyotrophic lateral sclerosis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2015-09-22 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 164.367, 203.692, 144.211 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.500 |
| R-factor | 0.16611 |
| Rwork | 0.163 |
| R-free | 0.23712 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5yto |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.319 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.500 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.079 | 0.548 |
| Number of reflections | 83750 | 4231 |
| <I/σ(I)> | 19.7 | 2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.5 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.5M Sodium Citrate, pH 6.0 |
