3AIM
R267E mutant of a HSL-like carboxylesterase from Sulfolobus tokodaii
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL38B1 |
Synchrotron site | SPring-8 |
Beamline | BL38B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-04-08 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 76.213, 114.835, 102.219 |
Unit cell angles | 90.00, 109.74, 90.00 |
Refinement procedure
Resolution | 32.460 - 2.300 |
R-factor | 0.21155 |
Rwork | 0.210 |
R-free | 0.24871 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3aik |
RMSD bond length | 0.007 |
RMSD bond angle | 0.897 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.157 | 0.392 |
Number of reflections | 71172 | |
<I/σ(I)> | 9.7 | 2.8 |
Completeness [%] | 98.9 | 98.3 |
Redundancy | 3.7 | 3.7 |
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 |