3UXD
Designed protein KE59 R1 7/10H with dichlorobenzotriazole (DBT)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 31 |
| Unit cell lengths | 62.127, 62.127, 120.128 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.076 - 1.800 |
| R-factor | 0.17851 |
| Rwork | 0.175 |
| R-free | 0.23312 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3uyc |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.880 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.076 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.082 | 0.276 |
| Number of reflections | 47974 | |
| <I/σ(I)> | 19.4 | 4.7 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 4.2 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 277 | Wizard screen 1 #30: 1.26 M ammonium sulfate, 0.1 M sodium acetate, pH 4.5, 0.2 M sodium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
