5SZ3
Carbonic anhydrase II 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 | 2015-10-23 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.303, 41.379, 71.916 |
| Unit cell angles | 90.00, 104.37, 90.00 |
Refinement procedure
| Resolution | 19.958 - 1.689 |
| R-factor | 0.1653 |
| Rwork | 0.163 |
| R-free | 0.20310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ks3 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.907 |
| 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] | 20.000 | 20.000 | 1.720 |
| High resolution limit [Å] | 1.689 | 4.570 | 1.690 |
| Rmerge | 0.112 | 0.071 | 0.618 |
| Number of reflections | 26948 | ||
| <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 |
