1S2A
Crystal structures of prostaglandin D2 11-ketoreductase 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 ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-02-09 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.93 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.808, 63.074, 96.200 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.700 |
R-factor | 0.17356 |
Rwork | 0.172 |
R-free | 0.19800 * |
Structure solution method | isomorphous replacement |
Starting model (for MR) | 1s1p |
RMSD bond length | 0.009 |
RMSD bond angle | 1.600 * |
Data reduction software | MOSFLM |
Data scaling software | CCP4 ((SCALA)) |
Phasing software | CNS |
Refinement software | REFMAC (5.1.19) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 * | 1.790 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.049 * | 0.200 * |
Total number of observations | 127566 * | |
Number of reflections | 37296 | 4785 * |
<I/σ(I)> | 18.7 | 4.7 |
Completeness [%] | 98.0 | 88.3 |
Redundancy | 3.4 | 2.7 |
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 | 800 (mM) |