1CQE
PROSTAGLANDIN H2 SYNTHASE-1 COMPLEX WITH FLURBIPROFEN
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ELLIOTT GX-21 |
Temperature [K] | 277 |
Detector technology | AREA DETECTOR |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 99.400, 210.300, 233.100 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 3.100 |
R-factor | 0.186 |
Rwork | 0.186 |
R-free | 0.22600 |
Structure solution method | MIR |
RMSD bond length | 0.013 |
RMSD bond angle | 23.300 * |
Data reduction software | CCP4 |
Data scaling software | PROCOR |
Phasing software | MLPHARE |
Refinement software | X-PLOR (3.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 3.200 |
High resolution limit [Å] | 3.100 | 3.100 |
Rmerge | 0.076 | |
Total number of observations | 112745 * | |
Number of reflections | 32349 | |
Completeness [%] | 96.0 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | CRYSTALLIZED BY HANGING DROP VAPOR DIFFUSION METHOD USING 1:1 RATIO OF PROTEIN SOLUTION (10 MG/ML IN 20 MM SODIUM PHOSPHATE BUFFER PH6.7, 100-200 MM NACL, 0.6% BETA-OCTYL GLUCOPYRANOSIDE, 0.1 MM FLURBIPORFEN) AND RESERVOIR OF 4-8% PEG 4000., VAPOR DIFFUSION, HANGING DROP |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | enzyme | 10 (mg/ml) | |
2 | 1 | drop | sodium phosphate | 20 (mM) | |
3 | 1 | drop | 100-200 (mM) | ||
4 | 1 | drop | beta-octyl glucopyranoside | 0.6 (%(w/v)) | |
5 | 1 | drop | flubiprofen | 0.1 (mM) | |
6 | 1 | drop | PEG4000 | 2-4 (%) | |
7 | 1 | reservoir | PEG4000 | 4-8 (%) |