7K6K
Carbonic Anhydrase II complexed with 4-(2-(3-(3,5-dimethylphenyl)ureido)ethylsulfonamido)benzenesulfonamide
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 | 2018-05-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9177 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.308, 41.386, 71.757 |
| Unit cell angles | 90.00, 104.16, 90.00 |
Refinement procedure
| Resolution | 23.814 - 1.306 |
| R-factor | 0.1811 |
| Rwork | 0.180 |
| R-free | 0.19360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.165 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10pre_2097) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 32.070 | 32.070 | 1.330 |
| High resolution limit [Å] | 1.306 | 7.150 | 1.310 |
| Rmerge | 0.054 | 0.031 | 0.508 |
| Rmeas | 0.059 | 0.034 | 0.599 |
| Rpim | 0.023 | 0.013 | 0.307 |
| Total number of observations | 2394 | 7339 | |
| Number of reflections | 56680 | 384 | 2103 |
| <I/σ(I)> | 19.5 | 51.8 | 2.4 |
| Completeness [%] | 96.8 | 98.4 | 72.8 |
| Redundancy | 6.3 | 6.2 | 3.5 |
| CC(1/2) | 0.999 | 0.999 | 0.834 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 295 | 1.6M Sodium Citrate, 50mM Tris, pH 6.4 |
