7UHW
Horse liver alcohol dehydrogenase G173A, complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol at 120 K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 120 |
Detector technology | CCD |
Collection date | 2009-06-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 |
Unit cell lengths | 44.370, 51.550, 92.570 |
Unit cell angles | 91.80, 103.02, 110.19 |
Refinement procedure
Resolution | 19.920 - 1.300 |
R-factor | 0.1294 |
Rwork | 0.129 |
R-free | 0.16460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7uhv |
RMSD bond length | 0.017 |
RMSD bond angle | 2.157 |
Data reduction software | d*TREK |
Data scaling software | d*TREK (9.9.9.8L) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.920 | 19.910 | 1.350 |
High resolution limit [Å] | 1.300 | 2.800 | 1.300 |
Rmerge | 0.051 | 0.031 | 0.386 |
Rmeas | 0.059 | 0.036 | 0.446 |
Rpim | 0.029 | ||
Total number of observations | 74742 | 69170 | |
Number of reflections | 175624 | 17929 | 17211 |
<I/σ(I)> | 10 | 31.4 | 1.7 |
Completeness [%] | 95.9 | 97.8 | 93.5 |
Redundancy | 4.01 | 4.13 | 3.97 |
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 |