5FL6
Three dimensional structure of human carbonic anhydrase IX in complex with 5-(1-(4-Methylphenyl)-1H-1,2,3-triazol-4-yl)thiophene-2- sulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-3 |
| Synchrotron site | MAX II |
| Beamline | I911-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-02-02 |
| Detector | MARRESEARCH |
| Spacegroup name | H 3 |
| Unit cell lengths | 153.220, 153.220, 170.810 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.000 - 1.950 |
| R-factor | 0.17067 |
| Rwork | 0.169 |
| R-free | 0.20004 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3iai |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.702 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.110 | 2.060 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.150 | 0.580 |
| Number of reflections | 108977 | |
| <I/σ(I)> | 5.2 | 2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 2.9 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 294 | 1.0 M DI-AMMONIUM HYDROGEN PHOSPHATE, 0.1 M SODIUM ACETATE PH 4.5, PROTEIN 10 MG/ML 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE) VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |
