5EIJ
Carbonic Anhydrase II in complex with Sulfonamide Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F1 |
| Synchrotron site | CHESS |
| Beamline | F1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-03-18 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.9782 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.386, 41.663, 72.707 |
| Unit cell angles | 90.00, 104.04, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.990 |
| R-factor | 0.1617 |
| Rwork | 0.159 |
| R-free | 0.21880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.170 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 | 2.020 |
| High resolution limit [Å] | 1.990 | 5.370 | 1.990 |
| Rmerge | 0.060 | 0.062 | 0.114 |
| Rmeas | 0.077 | 0.080 | 0.149 |
| Rpim | 0.049 | 0.051 | 0.095 |
| Total number of observations | 32115 | ||
| Number of reflections | 15741 | ||
| <I/σ(I)> | 18.9 | ||
| Completeness [%] | 90.9 | 84.7 | 91.9 |
| Redundancy | 2 | 2 | 1.9 |
| CC(1/2) | 0.982 | 0.965 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 298 | 1.6M sodium citrate, 50mM Tris |
