4IS3
Crystal structure of a 3alpha-hydroxysteroid dehydrogenase (BaiA2) associated with secondary bile acid synthesis from Clostridium scindens VPI12708 in complex with a putative NAD(+)-OH- adduct at 2.0 A resolution
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-05-14 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.91162, 0.97936, 0.97919 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 68.512, 92.891, 82.915 |
Unit cell angles | 90.00, 90.78, 90.00 |
Refinement procedure
Resolution | 29.007 - 2.000 |
R-factor | 0.1534 |
Rwork | 0.152 |
R-free | 0.18200 |
Structure solution method | MAD |
RMSD bond length | 0.010 |
RMSD bond angle | 1.000 |
Data reduction software | XDS |
Data scaling software | XSCALE (January 30, 2009) |
Phasing software | SHELX |
Refinement software | BUSTER-TNT (2.10.0) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.007 | 29.010 | 2.050 |
High resolution limit [Å] | 2.000 | 8.930 | 2.000 |
Rmerge | 0.091 | 0.035 | 0.649 |
Number of reflections | 68376 | 785 | 4606 |
<I/σ(I)> | 12.6 | 39.7 | 2.3 |
Completeness [%] | 97.2 | 95.4 | 88.9 |
Redundancy | 3.8 | 3.6 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1M tris hydrochloride pH 8.5, 30% polyethylene glycol 4000, 0.2M sodium acetate, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K |