7JNZ
Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F1 |
| Synchrotron site | CHESS |
| Beamline | F1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-12-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.999, 41.015, 71.536 |
| Unit cell angles | 90.00, 104.47, 90.00 |
Refinement procedure
| Resolution | 30.380 - 1.289 |
| R-factor | 0.1553 |
| Rwork | 0.153 |
| R-free | 0.18930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.039 |
| RMSD bond angle | 1.007 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 31.770 | 31.770 | 1.310 |
| High resolution limit [Å] | 1.289 | 7.060 | 1.290 |
| Rmerge | 0.058 | 0.034 | 0.617 |
| Rmeas | 0.065 | 0.038 | 0.826 |
| Rpim | 0.029 | 0.017 | 0.544 |
| Total number of observations | 1767 | 2542 | |
| Number of reflections | 57414 | 393 | 1786 |
| <I/σ(I)> | 13.1 | 36.4 | 1 |
| Completeness [%] | 96.1 | 98.4 | 60.1 |
| Redundancy | 4.5 | 4.5 | 1.4 |
| CC(1/2) | 0.999 | 0.998 | 0.529 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M Sodium Citrate, 50mM Tris |
