7K6Z
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-fluorophenyl)ureido)ethylsulfonamido)benzenesulfonamide
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 | 2018-05-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9177 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.129, 41.506, 72.264 |
| Unit cell angles | 90.00, 103.95, 90.00 |
Refinement procedure
| Resolution | 32.112 - 1.657 |
| R-factor | 0.1851 |
| Rwork | 0.184 |
| R-free | 0.21190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.412 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10pre_2097) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 32.112 | 32.110 | 1.690 |
| High resolution limit [Å] | 1.657 | 9.080 | 1.660 |
| Rmerge | 0.073 | 0.019 | 0.713 |
| Rmeas | 0.087 | 0.023 | 0.847 |
| Rpim | 0.047 | 0.012 | 0.454 |
| Total number of observations | 627 | 4656 | |
| Number of reflections | 28953 | 193 | 1421 |
| <I/σ(I)> | 11.5 | 38.4 | 1.6 |
| Completeness [%] | 99.6 | 96.5 | 97.3 |
| Redundancy | 3.3 | 3.2 | 3.3 |
| CC(1/2) | 0.998 | 0.999 | 0.620 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 295 | 1.6M Sodium Citrate, 50mM Tris, pH 6.4 |
