4LGC
Crystal structure of a bile acid-coenzyme A ligase (baiB) from Clostridium scindens (VPI 12708) at 2.19 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-01-14 |
Detector | MARMOSAIC 325 mm CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.819, 86.320, 95.338 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.880 - 2.190 |
R-factor | 0.1906 |
Rwork | 0.189 |
R-free | 0.22780 |
Structure solution method | SAD |
RMSD bond length | 0.014 |
RMSD bond angle | 1.611 |
Data reduction software | XDS |
Data scaling software | XSCALE (December 29, 2011) |
Phasing software | SHELX |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.880 | 45.880 | 2.270 |
High resolution limit [Å] | 2.190 | 4.700 | 2.190 |
Rmerge | 0.113 | 0.066 | 0.953 |
Number of reflections | 28363 | 3071 | 2634 |
<I/σ(I)> | 10.11 | 21.7 | 1.9 |
Completeness [%] | 98.9 | 98.9 | 90.8 |
Redundancy | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 20.00% Ethanol, 0.1M TRIS pH 8.5, Additive - 0.001 M cholic acid, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K |