6WQ8
Carbonic Anhydrase II Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F1 |
| Synchrotron site | CHESS |
| Beamline | F1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.977 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.388, 41.320, 72.386 |
| Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
| Resolution | 28.753 - 1.405 |
| R-factor | 0.1474 |
| Rwork | 0.146 |
| R-free | 0.17150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.164 |
| 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] | 32.120 | 32.120 | 1.430 |
| High resolution limit [Å] | 1.405 | 7.440 | 1.410 |
| Rmerge | 0.055 | 0.033 | 0.414 |
| Rmeas | 0.066 | 0.040 | 0.504 |
| Rpim | 0.036 | 0.021 | 0.284 |
| Total number of observations | 1048 | 6875 | |
| Number of reflections | 47259 | 345 | 2392 |
| <I/σ(I)> | 11.5 | 25.4 | 2.4 |
| Completeness [%] | 99.5 | 97.4 | 95.9 |
| Redundancy | 3.3 | 3 | 2.9 |
| CC(1/2) | 0.998 | 0.998 | 0.822 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M sodium citrate and 50mM tris |
