7JO0
Carbonic Anhydrase IX Mimic 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 | 2017-11-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.843, 41.084, 71.663 |
| Unit cell angles | 90.00, 103.91, 90.00 |
Refinement procedure
| Resolution | 24.361 - 1.607 |
| R-factor | 0.1554 |
| Rwork | 0.154 |
| R-free | 0.18300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.032 |
| 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] | 31.900 | 31.900 | 1.630 |
| High resolution limit [Å] | 1.607 | 8.800 | 1.610 |
| Rmerge | 0.058 | 0.041 | 0.215 |
| Rmeas | 0.063 | 0.044 | 0.235 |
| Rpim | 0.024 | 0.017 | 0.092 |
| Total number of observations | 1314 | 7884 | |
| Number of reflections | 29662 | 208 | 1287 |
| <I/σ(I)> | 20 | 36.6 | 6.3 |
| Completeness [%] | 95.8 | 96.5 | 84.4 |
| Redundancy | 6.7 | 6.3 | 6.1 |
| CC(1/2) | 0.998 | 0.998 | 0.974 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M Sodium Citrate, 50mM Tris |
