6SYS
Crystal structure of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with carbonic anhydrase 2
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 | 42.485, 41.435, 72.240 |
| Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
| Resolution | 69.960 - 1.300 |
| R-factor | 0.1217 |
| Rwork | 0.119 |
| R-free | 0.16440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.239 |
| 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] | 69.960 | 69.960 | 1.320 |
| High resolution limit [Å] | 1.300 | 7.120 | 1.300 |
| Rmerge | 0.065 | 0.033 | 0.561 |
| Rmeas | 0.068 | 0.035 | 0.613 |
| Rpim | 0.021 | 0.010 | 0.245 |
| Total number of observations | 540280 | 4297 | 17214 |
| Number of reflections | 59480 | 402 | 2830 |
| <I/σ(I)> | 16.8 | 41 | 2.8 |
| Completeness [%] | 98.9 | 99.6 | 96.1 |
| Redundancy | 9.1 | 10.7 | 6.1 |
| CC(1/2) | 0.999 | 0.999 | 0.839 |
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 |
