5KJ1
G173A horse liver alcohol dehydrogenase complexed with NAD+ and pentafluorobenzyl alcohol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 85 |
Detector technology | CCD |
Collection date | 2009-06-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 |
Unit cell lengths | 44.310, 51.500, 92.420 |
Unit cell angles | 91.82, 103.05, 110.12 |
Refinement procedure
Resolution | 20.000 - 1.200 |
R-factor | 0.12402 |
Rwork | 0.124 |
R-free | 0.16995 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dwv |
RMSD bond length | 0.017 |
RMSD bond angle | 1.966 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0151) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.240 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.066 | 0.486 |
Number of reflections | 220050 | |
<I/σ(I)> | 9.2 | 2.1 |
Completeness [%] | 94.6 | 91.9 |
Redundancy | 3.95 | 3.87 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICRODIALYSIS | 7 | 278 | 50 MM AMMONIUM N-[TRIS(HYDROXYMETHYL) METHYL]-2-AMINOETHANE SULFONATE, PH 6.7 (AT 25 C), 0.25 MM EDTA, 10 MG/ML PROTEIN, 1 MM NAD+, 10 MM 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, 12 TO 25 % 2-METHYL-2,4-PENTANEDIOL |