6WQ5
Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-N-(4-sulfamoylphenethyl)acetamide
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 | 2019-03-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.977 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.263, 41.431, 72.328 |
| Unit cell angles | 90.00, 104.45, 90.00 |
Refinement procedure
| Resolution | 25.339 - 1.304 |
| R-factor | 0.1613 |
| Rwork | 0.160 |
| R-free | 0.18070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 32.030 | 32.030 | 1.330 |
| High resolution limit [Å] | 1.300 | 7.140 | 1.300 |
| Rmerge | 0.045 | 0.026 | 0.526 |
| Rmeas | 0.054 | 0.031 | 0.672 |
| Rpim | 0.030 | 0.016 | 0.411 |
| Total number of observations | 177771 | 1201 | 3359 |
| Number of reflections | 56755 | 388 | 1753 |
| <I/σ(I)> | 14.2 | 37.4 | 1.6 |
| Completeness [%] | 95.7 | 98.1 | 59.8 |
| Redundancy | 3.1 | 3.1 | 1.9 |
| CC(1/2) | 0.999 | 0.998 | 0.691 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M sodium citrate and 50mM Tris |
