6UGO
Human Carbonic Anhydrase IX-mimic complexed with SB4-205
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-08-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.147, 41.362, 72.047 |
| Unit cell angles | 90.00, 103.97, 90.00 |
Refinement procedure
| Resolution | 30.452 - 1.457 |
| R-factor | 0.1765 |
| Rwork | 0.175 |
| R-free | 0.20300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.097 |
| 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] | 32.090 | 32.090 | 1.480 |
| High resolution limit [Å] | 1.457 | 7.980 | 1.460 |
| Rmerge | 0.105 | 0.036 | 1.798 |
| Rmeas | 0.125 | 0.044 | 2.142 |
| Rpim | 0.067 | 0.025 | 1.152 |
| Total number of observations | 836 | 6326 | |
| Number of reflections | 41707 | 285 | 1981 |
| <I/σ(I)> | 7.7 | 26.7 | 0.7 |
| Completeness [%] | 98.5 | 97.3 | 94.6 |
| Redundancy | 3.3 | 2.9 | 3.2 |
| CC(1/2) | 0.997 | 0.997 | 0.217 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 1.6 M sodium citrate, 50 mM Tris |
