7K6T
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-phenylureido)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 21 21 21 |
| Unit cell lengths | 41.993, 74.257, 76.707 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.319 - 1.759 |
| R-factor | 0.1821 |
| Rwork | 0.180 |
| R-free | 0.21180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 1.257 |
| 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] | 28.320 | 28.320 | 1.790 |
| High resolution limit [Å] | 1.759 | 8.970 | 1.760 |
| Rmerge | 0.134 | 0.044 | 0.716 |
| Rmeas | 0.140 | 0.046 | 0.747 |
| Rpim | 0.039 | 0.014 | 0.210 |
| Total number of observations | 2291 | 16286 | |
| Number of reflections | 24537 | 229 | 1331 |
| <I/σ(I)> | 15.4 | 33.5 | 3.6 |
| Completeness [%] | 99.9 | 97.6 | 97.9 |
| Redundancy | 12.9 | 10 | 12.2 |
| CC(1/2) | 0.998 | 0.999 | 0.942 |
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 |
