7JNR
Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propionamide
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 | 42.181, 41.071, 71.843 |
| Unit cell angles | 90.00, 104.41, 90.00 |
Refinement procedure
| Resolution | 31.930 - 1.443 |
| R-factor | 0.2203 |
| Rwork | 0.219 |
| R-free | 0.24880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.983 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 31.932 | 31.930 | 1.470 |
| High resolution limit [Å] | 1.440 | 7.900 | 1.440 |
| Rmerge | 0.041 | ||
| Rmeas | 0.047 | ||
| Rpim | 0.023 | ||
| Total number of observations | 1200 | 8088 | |
| Number of reflections | 41590 | 276 | 1991 |
| <I/σ(I)> | 11.4 | 29.2 | 2.1 |
| Completeness [%] | 96.9 | 94.4 | 93 |
| Redundancy | 4.7 | 4.3 | 4.1 |
| CC(1/2) | 0.996 | 0.992 | 0.102 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M Na Citrate, 50mM Tris |
