6UGQ
Human Carbonic Anhydrase IX-mimic complexed with SB4-206
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 | 42.128, 41.450, 72.030 |
| Unit cell angles | 90.00, 103.95, 90.00 |
Refinement procedure
| Resolution | 30.438 - 1.305 |
| R-factor | 0.1531 |
| Rwork | 0.153 |
| R-free | 0.16300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.141 |
| 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] | 34.950 | 34.950 | 1.330 |
| High resolution limit [Å] | 1.305 | 7.030 | 1.310 |
| Rmerge | 0.029 | 0.018 | 0.292 |
| Rmeas | 0.034 | 0.021 | 0.363 |
| Rpim | 0.018 | 0.011 | 0.212 |
| Total number of observations | 1261 | 3937 | |
| Number of reflections | 54512 | 405 | 1710 |
| <I/σ(I)> | 24.1 | 66.7 | 2.9 |
| Completeness [%] | 92.9 | 98.1 | 57.2 |
| Redundancy | 3.3 | 3.1 | 2.3 |
| CC(1/2) | 1.000 | 0.999 | 0.876 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 300 | 1.6 M sodium citrate, 50 mM Tris |
