1S1R
Crystal structures of prostaglandin D2 11-ketoreductase (AKR1C3) in complex with the non-steroidal anti-inflammatory drugs flufenamic acid and indomethacin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2001-09-30 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.93 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 57.917, 57.917, 206.168 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 51.000 * - 2.100* |
R-factor | 0.15963 |
Rwork | 0.158 |
R-free | 0.19600 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ihi |
RMSD bond length | 0.009 |
RMSD bond angle | 1.200 * |
Data reduction software | MOSFLM |
Data scaling software | CCP4 ((SCALA)) |
Phasing software | CNS |
Refinement software | REFMAC (5.1.24) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.000 * | |
High resolution limit [Å] | 2.100 * | 2.100 * |
Rmerge | 0.087 * | 0.220 * |
Total number of observations | 243584 * | |
Number of reflections | 23069 * | 2550 * |
<I/σ(I)> | 1.7 | |
Completeness [%] | 94.7 * | 74.6 * |
Redundancy | 10.6 * | 1.9 * |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 * | 291 | PEG, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 6 (mg/ml) | |
2 | 1 | drop | potassium phosphate | 10 (mM) | pH7.0 |
3 | 1 | drop | dithiothreitol | 1 (mM) | |
4 | 1 | drop | EDTA | 1 (mM) | |
5 | 1 | drop | NADP+ | 2 (mM) | |
6 | 1 | reservoir | PEG4000 | 25 (%(w/v)) | |
7 | 1 | reservoir | sodium citrate | 100 (mM) | pH6.0 |
8 | 1 | reservoir | MPD | 2.5 (%(v/v)) | |
9 | 1 | reservoir | ammonium acetate | 400 (mM) |