6UGN
Human Carbonic Anhydrase 2 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 | 42.471, 41.481, 71.830 |
| Unit cell angles | 90.00, 104.49, 90.00 |
Refinement procedure
| Resolution | 29.203 - 1.406 |
| R-factor | 0.1516 |
| Rwork | 0.150 |
| R-free | 0.17330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.109 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHENIX (1.11.1_2575) |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 34.770 | 34.770 | 1.430 |
| High resolution limit [Å] | 1.406 | 7.700 | 1.410 |
| Rmerge | 0.060 | 0.037 | 0.535 |
| Rmeas | 0.065 | 0.040 | 0.586 |
| Rpim | 0.025 | 0.015 | 0.236 |
| Total number of observations | 1909 | 13006 | |
| Number of reflections | 45791 | 315 | 2172 |
| <I/σ(I)> | 18 | 41.6 | 3.1 |
| Completeness [%] | 97.1 | 98.4 | 93.5 |
| Redundancy | 6.8 | 6.1 | 6 |
| CC(1/2) | 0.999 | 0.999 | 0.882 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 1.6 M sodium citrate, 50 mM Tris |
