7JO2
Carbonic Anhydrase IX Mimic 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 | 2017-11-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.728, 41.098, 71.684 |
| Unit cell angles | 90.00, 103.87, 90.00 |
Refinement procedure
| Resolution | 25.174 - 1.307 |
| R-factor | 0.1719 |
| Rwork | 0.171 |
| R-free | 0.19050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.097 |
| 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] | 31.850 | 31.850 | 1.330 |
| High resolution limit [Å] | 1.307 | 7.160 | 1.310 |
| Rmerge | 0.037 | 0.021 | 0.460 |
| Rmeas | 0.040 | 0.022 | 0.503 |
| Rpim | 0.015 | 0.008 | 0.198 |
| Total number of observations | 2524 | 16032 | |
| Number of reflections | 55486 | 375 | 2615 |
| <I/σ(I)> | 28.6 | 85.8 | 3.7 |
| Completeness [%] | 97.1 | 98.4 | 92.1 |
| Redundancy | 6.7 | 6.7 | 6.1 |
| CC(1/2) | 1.000 | 1.000 | 0.899 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 1.6M Sodium Citrate, 50mM Tris |
