5SZ7
Carbonic anhydrase IX-mimic in complex with 4-(3-quinolinyl)-benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2015-12-09 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.979, 41.365, 72.084 |
| Unit cell angles | 90.00, 103.67, 90.00 |
Refinement procedure
| Resolution | 19.906 - 1.776 |
| R-factor | 0.1626 |
| Rwork | 0.161 |
| R-free | 0.19460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.874 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10pre_2097) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.906 | 20.000 | 1.720 |
| High resolution limit [Å] | 1.690 | 4.570 | 1.690 |
| Rmerge | 0.112 | 0.071 | 0.618 |
| Number of reflections | 30697 | ||
| <I/σ(I)> | 3.5 | ||
| Completeness [%] | 98.8 | 100 | 99.5 |
| Redundancy | 6.6 | 7 | 6 |
| CC(1/2) | 0.996 | 0.877 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 296 | 1.6M Sodium Citrate, 50mM Tris pH 7.8 |
