7JO3
Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)pivalamide
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 | 2017-11-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.652, 41.065, 71.431 |
| Unit cell angles | 90.00, 103.84, 90.00 |
Refinement procedure
| Resolution | 31.785 - 1.454 |
| R-factor | 0.1616 |
| Rwork | 0.161 |
| R-free | 0.17300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.203 |
| 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] | 31.785 | 31.780 | 1.310 |
| High resolution limit [Å] | 1.290 | 7.050 | 1.290 |
| Rmerge | 0.063 | 0.036 | 0.380 |
| Rmeas | 0.070 | 0.040 | 0.501 |
| Rpim | 0.031 | 0.018 | 0.322 |
| Total number of observations | 1806 | 2452 | |
| Number of reflections | 57496 | 393 | 1681 |
| <I/σ(I)> | 14 | 35.8 | 1.7 |
| Completeness [%] | 95.7 | 98.3 | 57 |
| Redundancy | 4.5 | 4.6 | 1.5 |
| CC(1/2) | 0.998 | 0.998 | 0.756 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 1.6M Sodium Citrate, 50mM Tris |
