7JNW
Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)isobutyramide
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 | 42.111, 41.050, 71.748 |
| Unit cell angles | 90.00, 104.33, 90.00 |
Refinement procedure
| Resolution | 30.437 - 1.292 |
| R-factor | 0.1273 |
| Rwork | 0.126 |
| R-free | 0.15180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 2.017 |
| 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] | 30.440 | 30.440 | 1.310 |
| High resolution limit [Å] | 1.290 | 7.080 | 1.290 |
| Rmerge | 0.051 | 0.029 | 0.297 |
| Rmeas | 0.057 | 0.033 | 0.397 |
| Rpim | 0.025 | 0.015 | 0.262 |
| Total number of observations | 258293 | 1825 | 2420 |
| Number of reflections | 55919 | 392 | 1515 |
| <I/σ(I)> | 18 | 44.8 | 2.5 |
| Completeness [%] | 93.8 | 98.6 | 51.1 |
| Redundancy | 4.6 | 4.7 | 1.6 |
| CC(1/2) | 0.999 | 0.998 | 0.812 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M Sodium Citrate, 50mM Tris |
