7JOB
Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
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 | 41.625, 41.159, 71.410 |
| Unit cell angles | 90.00, 103.75, 90.00 |
Refinement procedure
| Resolution | 30.095 - 1.381 |
| R-factor | 0.171 |
| Rwork | 0.170 |
| R-free | 0.19100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.100 |
| 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] | 30.100 | 30.100 | 1.410 |
| High resolution limit [Å] | 1.380 | 7.570 | 1.380 |
| Rmerge | 0.048 | 0.035 | 0.419 |
| Rmeas | 0.057 | 0.042 | 0.501 |
| Rpim | 0.031 | 0.023 | 0.273 |
| Total number of observations | 157264 | 947 | 6732 |
| Number of reflections | 47356 | 318 | 2106 |
| <I/σ(I)> | 16 | 37.1 | 2.9 |
| Completeness [%] | 97.8 | 96.4 | 89.4 |
| Redundancy | 3.3 | 3 | 3.2 |
| CC(1/2) | 0.998 | 0.997 | 0.815 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M Sodium Citrate, 50mM Tris |
