5B4V
Crystal structure of D-3-hydroxybutyrate dehydrogenase from Alcaligenes faecalis complexed with NAD+ and an inhibitor methylmalonate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-5A |
Synchrotron site | Photon Factory |
Beamline | BL-5A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 42 21 2 |
Unit cell lengths | 62.770, 62.770, 119.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.030 - 1.500 |
R-factor | 0.1419 |
Rwork | 0.140 |
R-free | 0.16260 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.162 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA (3.3.16) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 22.900 | 22.900 | 1.580 |
High resolution limit [Å] | 1.500 | 4.740 | 1.500 |
Rmerge | 0.046 | 0.294 | |
Number of reflections | 38406 | ||
<I/σ(I)> | 22.2 | 14.4 | 2.6 |
Completeness [%] | 98.7 | 86.8 | 99.1 |
Redundancy | 13.3 | 10.5 | 12.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 34% PEG 4000, 100mM Tris hydrochloride pH 8.5, 200mM sodium methylmalonate, 5mM NAD+, VAPOR DIFFUSION, HANGING DROP, temperature 293K |