3V86
Computational Design of a Protein Crystal
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-07-13 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 35.470, 35.470, 40.160 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.000 - 2.910 |
| Rwork | 0.175 |
| R-free | 0.21600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | poly-alanine model generated from 1COI |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.013 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.160 | 3.040 |
| High resolution limit [Å] | 2.890 | 2.890 |
| Rmerge | 0.085 | 0.188 |
| Number of reflections | 711 | |
| <I/σ(I)> | 26.5 | 11.8 |
| Completeness [%] | 96.0 | 78 |
| Redundancy | 8.5 | 7.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 10mg/ml peptide solution, well solution, 0.01M Cobalt(II) Chloride hexahydrate, 0.1M MES monohydrate pH 6.5, 1.8M Ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
