4WGH
Crystal structure of aldo/keto reductase from Klebsiella pneumoniae in complex with NADP and acetate at 1.8 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-03-20 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 62 |
Unit cell lengths | 99.483, 99.483, 55.181 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 1.800 |
R-factor | 0.1466 |
Rwork | 0.145 |
R-free | 0.18540 |
Structure solution method | SAD |
RMSD bond length | 0.014 |
RMSD bond angle | 1.654 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | HKL-3000 |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
Rmerge | 0.048 | 0.030 | 0.620 |
Rmeas | 0.056 | 0.035 | 0.723 |
Rpim | 0.028 | 0.018 | 0.369 |
Total number of observations | 218509 | ||
Number of reflections | 56317 | ||
<I/σ(I)> | 10.2 | 1.43 | |
Completeness [%] | 99.1 | 97.4 | 97.3 |
Redundancy | 3.9 | 3.8 | 3.7 |
CC(1/2) | 0.998 | 0.726 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 289 | 0.45 ul of 13 mg/ml protein in 20 mM HEPES pH 7.5, 150 mM NaCl, 10% Glycerol, 0.1% Sodium Azide, 0.5 mM TCEP and 30mM NADP were mixed with 0.45 ul of 2.8 M Sodium Acetate pH 6.2 and equilibrated against 1.5 M NaCl solution in 96 Well 3 drop Crystallization Plate (Swissci). |