7JO1
Carbonic Anhydrase IX Mimic 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 | 2017-11-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.612, 40.896, 71.332 |
| Unit cell angles | 90.00, 103.91, 90.00 |
Refinement procedure
| Resolution | 30.104 - 1.499 |
| R-factor | 0.1838 |
| Rwork | 0.182 |
| R-free | 0.21310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.029 |
| 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] | 31.730 | 31.730 | 1.520 |
| High resolution limit [Å] | 1.499 | 8.210 | 1.500 |
| Rmerge | 0.055 | 0.024 | 0.581 |
| Rmeas | 0.060 | 0.026 | 0.635 |
| Rpim | 0.023 | 0.010 | 0.252 |
| Total number of observations | 1602 | 10390 | |
| Number of reflections | 34359 | 241 | 1719 |
| <I/σ(I)> | 21.1 | 61.9 | 3.3 |
| Completeness [%] | 91.6 | 96.3 | 92.2 |
| Redundancy | 6.7 | 6.6 | 6 |
| CC(1/2) | 0.999 | 1.000 | 0.904 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M Sodium Citrate, 50mM Tris |
