4IWW
Computational Design of an Unnatural Amino Acid Metalloprotein with Atomic Level Accuracy
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 98 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-06-26 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 31 |
| Unit cell lengths | 60.265, 60.265, 123.566 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 123.570 - 2.300 |
| R-factor | 0.21164 |
| Rwork | 0.209 |
| R-free | 0.26360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1igs |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.455 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER ((CCP4)) |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 123.600 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 20826 | |
| <I/σ(I)> | 24.3 | |
| Completeness [%] | 93.1 | 96.9 |
| Redundancy | 3.2 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 6.5 | 298 | 1.8 M ammonium sulfate, 5% PEG3350, pH 6.5, EVAPORATION, temperature 298K |
