3WCP
Deoxyhemoglobin SH-drug complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2013-04-09 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 94.719, 96.924, 65.087 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.940 |
| R-factor | 0.223 |
| Rwork | 0.212 |
| R-free | 0.26300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1g9v |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.021 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.010 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.098 | 0.326 |
| Number of reflections | 44796 | |
| <I/σ(I)> | 9.7 | 3.9 |
| Completeness [%] | 99.3 | 99.8 |
| Redundancy | 5.7 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | batch | 6.6 | 298 | 0.2M sodium acetate trihydrate, 0.1M sodium cacodylate trihydrate, 30% PEG8000, pH 6.6, batch, temperature 298K |
