7JOC
Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)adamantanecarboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.134, 41.697, 72.375 |
| Unit cell angles | 90.00, 103.84, 90.00 |
Refinement procedure
| Resolution | 32.168 - 1.385 |
| R-factor | 0.1581 |
| Rwork | 0.157 |
| R-free | 0.17620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.258 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.860 | 35.860 | 1.410 |
| High resolution limit [Å] | 1.380 | 7.590 | 1.380 |
| Rmerge | 0.044 | 0.019 | 0.687 |
| Rmeas | 0.052 | 0.023 | 0.866 |
| Rpim | 0.028 | 0.012 | 0.517 |
| Total number of observations | 154709 | 1088 | 2992 |
| Number of reflections | 46709 | 327 | 1241 |
| <I/σ(I)> | 15.8 | 57.2 | 1.2 |
| Completeness [%] | 94.0 | 97.1 | 50.3 |
| Redundancy | 3.3 | 3.3 | 2.4 |
| CC(1/2) | 0.999 | 0.999 | 0.504 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M Sodium Citrate, 50mM Tris |
