7K6U
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-methylphenyl)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 | 41.991, 41.293, 72.047 |
| Unit cell angles | 90.00, 103.85, 90.00 |
Refinement procedure
| Resolution | 23.318 - 1.605 |
| R-factor | 0.1786 |
| Rwork | 0.178 |
| R-free | 0.19610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.427 |
| 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] | 32.050 | 32.050 | 1.630 |
| High resolution limit [Å] | 1.605 | 8.790 | 1.610 |
| Rmerge | 0.059 | 0.027 | 0.515 |
| Rmeas | 0.071 | 0.032 | 0.617 |
| Rpim | 0.038 | 0.017 | 0.336 |
| Total number of observations | 660 | 4886 | |
| Number of reflections | 31486 | 208 | 1526 |
| <I/σ(I)> | 13 | 35.6 | 2.3 |
| Completeness [%] | 99.6 | 95.3 | 97.3 |
| Redundancy | 3.3 | 3.2 | 3.2 |
| CC(1/2) | 0.998 | 0.999 | 0.774 |
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 |
