6SX9
Crystal structure of carbonic anhydrase 2 with 4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-03 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.329, 41.461, 72.146 |
| Unit cell angles | 90.00, 104.32, 90.00 |
Refinement procedure
| Resolution | 41.050 - 1.430 |
| R-factor | 0.1519 |
| Rwork | 0.150 |
| R-free | 0.17860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.861 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.460 | 41.460 | 1.450 |
| High resolution limit [Å] | 1.430 | 7.680 | 1.430 |
| Rmerge | 0.070 | 0.044 | 0.291 |
| Rmeas | 0.075 | 0.047 | 0.324 |
| Rpim | 0.024 | 0.016 | 0.141 |
| Total number of observations | 396323 | 2673 | 9765 |
| Number of reflections | 45063 | 322 | 1992 |
| <I/σ(I)> | 16.4 | 34.6 | 2.6 |
| Completeness [%] | 99.3 | 99.5 | 87.3 |
| Redundancy | 8.8 | 8.3 | 4.9 |
| CC(1/2) | 0.999 | 0.998 | 0.937 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
