3B83
Computer-Based Redesign of a beta Sandwich Protein Suggests that Extensive Negative Design Is Not Required for De Novo beta Sheet Design.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-06-25 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0809 |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 126.329, 126.329, 134.661 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.400 |
| R-factor | 0.2447 |
| Rwork | 0.240 |
| R-free | 0.29000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ten |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.505 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.076 | 0.631 |
| Number of reflections | 43149 | |
| <I/σ(I)> | 11.2 | 1.76 |
| Completeness [%] | 99.5 | 94.9 |
| Redundancy | 24.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 0.1M Sodium dihydrogen phosphate, 0.1 M potassium dihydrogen phosphate, 0.1M MES pH 6.5, 2.2M NaCl,100 mM Urea, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
