4IS2
Crystal structure of the apo form of a 3alpha-hydroxysteroid dehydrogenase (BaiA2) associated with secondary bile acid synthesis from Clostridium scindens VPI12708 at 1.90 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 | 2010-05-13 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.91162, 0.97934, 0.97915 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 54.041, 93.178, 105.443 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.794 - 1.900 |
R-factor | 0.1629 |
Rwork | 0.162 |
R-free | 0.18730 |
Structure solution method | MAD |
RMSD bond length | 0.011 |
RMSD bond angle | 1.404 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Phasing software | SHELX |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.794 | 29.794 | 1.950 |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.035 | 0.758 | |
Rmeas | 0.074 | 0.042 | 0.887 |
Rpim | 0.037 | 0.022 | 0.452 |
Total number of observations | 78306 | 826 | 5806 |
Number of reflections | 21347 | ||
<I/σ(I)> | 9.9 | 25.4 | 1.7 |
Completeness [%] | 99.9 | 93.6 | 100 |
Redundancy | 3.7 | 3.3 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 293 | 0.1M sodium acetate pH 4.5, 2.5M sodium chloride, 0.2M lithium sulfate, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K |