4BF1
Three dimensional structure of human carbonic anhydrase II in complex with 5-(1-naphthalen-1-yl-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 | 2013-02-01 |
| Detector | MARRESEARCH |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.320, 41.530, 72.210 |
| Unit cell angles | 90.00, 104.28, 90.00 |
Refinement procedure
| Resolution | 16.330 - 1.350 |
| R-factor | 0.12956 |
| Rwork | 0.127 |
| R-free | 0.18080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dc3 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.410 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 16.320 | 1.410 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Rmerge | 0.050 | 0.170 |
| Number of reflections | 50792 | |
| <I/σ(I)> | 12.7 | 4.3 |
| Completeness [%] | 93.4 | 79.7 |
| Redundancy | 2.5 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 294 | 1,5 M SODIUM CITRATE 80 MM TRIS- HCL, PH 9.0, PROTEIN 10,8 MG/ML 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE) VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K, TIME 2-5 DAYS |
