6SYB
Crystal structure of carbonic anhydrase 2 with (3aR,4S,9bS)-4-(2-chloro-4-hydroxyphenyl)-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 | 2019-09-16 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.290, 41.305, 71.935 |
| Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
| Resolution | 69.680 - 1.600 |
| R-factor | 0.1756 |
| Rwork | 0.174 |
| R-free | 0.21640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.729 |
| 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] | 69.680 | 69.680 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.750 | 1.600 |
| Rmerge | 0.116 | 0.035 | 0.912 |
| Rmeas | 0.122 | 0.036 | 0.999 |
| Rpim | 0.037 | 0.011 | 0.403 |
| Total number of observations | 307450 | 2189 | 8406 |
| Number of reflections | 31710 | 223 | 1432 |
| <I/σ(I)> | 10.8 | 25.5 | 1.6 |
| Completeness [%] | 98.8 | 99.7 | 92 |
| Redundancy | 9.7 | 9.8 | 5.9 |
| CC(1/2) | 0.998 | 0.999 | 0.675 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5 M sodium citrate, 50 mM Tris pH 8.0 |
