4N54
Crystal structure of scyllo-inositol dehydrogenase from Lactobacillus casei with bound cofactor NAD(H) and scyllo-inositol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-26 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.97959 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.250, 99.830, 192.510 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.606 - 2.050 |
R-factor | 0.2244 |
Rwork | 0.222 |
R-free | 0.26110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kmx |
RMSD bond length | 0.016 |
RMSD bond angle | 1.329 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 96.255 | 45.606 | 2.160 |
High resolution limit [Å] | 2.050 | 6.480 | 2.050 |
Rmerge | 0.067 | 0.777 | |
Number of reflections | 100263 | ||
<I/σ(I)> | 7 | 8.4 | 0.9 |
Completeness [%] | 96.9 | 99.4 | 95.1 |
Redundancy | 6.2 | 6.8 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 7.5 | 298 | 0.1 M magnesium chloride, 0.050 M HEPES pH 7.5, 15% w/v PEG400, 0.0125 M Tris-HCl, pH 8.0, MICROBATCH, temperature 298K |