1I91
CARBONIC ANHYDRASE II COMPLEXED WITH AL-6619 2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 1998-09-28 |
| Detector | RIGAKU RAXIS IIC |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.400, 41.000, 72.200 |
| Unit cell angles | 90.00, 104.90, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.930 * |
| R-factor | 0.223 * |
| Rwork | 0.151 |
| R-free | 0.29300 * |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.011 * |
| RMSD bond angle | 1.600 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.070 |
| High resolution limit [Å] | 1.930 * | 2.000 |
| Rmerge | 0.075 * | 0.397 |
| Total number of observations | 119808 * | |
| Number of reflections | 19173 * | |
| <I/σ(I)> | 7.5 | |
| Completeness [%] | 93.6 * | 93 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 4 * | methyl mercuric acetate, tris-sulfate, ammonium sulfate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | ammonium sulfate | 2.60-2.75 (M) | |
| 2 | 1 | reservoir | Tris sulfate | 50 (mM) | pH8.0 |
| 3 | 1 | drop | protein | 8-12 (mg/ml) | |
| 4 | 1 | drop | methyl mercuric acetate | 1 (mM) | |
| 5 | 1 | drop | Tris sulfate | 50 (mM) | pH8.0 |
