6O91
Horse liver L57F alcohol dehydrogenase complexed with NAD and pentafluorobenzyl alcohol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-06-16 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0332 |
Spacegroup name | P 1 |
Unit cell lengths | 44.500, 51.520, 92.540 |
Unit cell angles | 91.80, 103.07, 110.42 |
Refinement procedure
Resolution | 19.900 - 1.100 |
R-factor | 0.1184 |
Rwork | 0.118 |
R-free | 0.13240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dwv |
RMSD bond length | 0.012 |
RMSD bond angle | 1.836 |
Data reduction software | d*TREK |
Data scaling software | d*TREK (9.9.9.8L) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.890 | 19.890 | 1.130 |
High resolution limit [Å] | 1.090 | 2.350 | 1.090 |
Rmerge | 0.103 | 0.094 | 0.242 |
Rmeas | 0.113 | 0.103 | 0.285 |
Total number of observations | 1521595 | 219497 | 54729 |
Number of reflections | 273671 | 30470 | 15612 |
<I/σ(I)> | 10 | 20 | 3.4 |
Completeness [%] | 88.0 | 98 | 50.2 |
Redundancy | 5.52 | 6.97 | 3.51 |
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 |