3AIK
Crystal structure of a HSL-like carboxylesterase from Sulfolobus tokodaii
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL44B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-10-20 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 76.327, 114.752, 102.206 |
| Unit cell angles | 90.00, 108.84, 90.00 |
Refinement procedure
| Resolution | 44.280 - 1.950 |
| R-factor | 0.16077 |
| Rwork | 0.159 |
| R-free | 0.19361 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jji |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.122 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.085 | 0.489 |
| Number of reflections | 120550 | |
| <I/σ(I)> | 22.7 | 3.1 |
| Completeness [%] | 98.9 | 97.7 |
| Redundancy | 6.1 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1M Tris-HCl pH 8.5, 0.2M Ammonium phosphate monobasic, 50% MPD, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
