7JNV
Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butyramide
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 | 42.198, 41.147, 71.654 |
| Unit cell angles | 90.00, 104.50, 90.00 |
Refinement procedure
| Resolution | 31.884 - 1.490 |
| R-factor | 0.1485 |
| Rwork | 0.146 |
| R-free | 0.19610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.032 |
| RMSD bond angle | 1.009 |
| 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] | 31.884 | 31.880 | 1.520 |
| High resolution limit [Å] | 1.490 | 8.160 | 1.490 |
| Rmerge | 0.077 | 0.030 | 0.679 |
| Rmeas | 0.087 | 0.033 | 0.760 |
| Rpim | 0.038 | 0.015 | 0.336 |
| Total number of observations | 1140 | 9049 | |
| Number of reflections | 38850 | 258 | 1904 |
| <I/σ(I)> | 12.9 | 33.8 | 2.2 |
| Completeness [%] | 99.2 | 97.2 | 96.9 |
| Redundancy | 4.9 | 4.4 | 4.8 |
| CC(1/2) | 0.998 | 0.999 | 0.786 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M Sodium Citrate and 50mM Tris |
