6UGR
Human Carbonic Anhydrase 2 complexed with SB4-208
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 | 42.279, 41.279, 71.939 |
| Unit cell angles | 90.00, 104.14, 90.00 |
Refinement procedure
| Resolution | 32.088 - 1.307 |
| R-factor | 0.152 |
| Rwork | 0.151 |
| R-free | 0.16510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.122 |
| 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 | 1.330 |
| High resolution limit [Å] | 1.307 | 7.160 | 1.310 |
| Rmerge | 0.045 | 0.025 | 0.527 |
| Rmeas | 0.048 | 0.027 | 0.581 |
| Rpim | 0.019 | 0.010 | 0.239 |
| Total number of observations | 2489 | 14949 | |
| Number of reflections | 56762 | 387 | 2666 |
| <I/σ(I)> | 24.1 | 65.2 | 3 |
| Completeness [%] | 97.0 | 99 | 92.1 |
| Redundancy | 6.7 | 6.4 | 5.6 |
| CC(1/2) | 1.000 | 0.999 | 0.873 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 300 | 1.6 M sodium citrate, 50 mM Tris |
