3VBD
Complex of human carbonic anhydrase II with 4-(6-methoxy-3,4-dihydroisoquinolin-1-yl)benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-01 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.915 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.010, 41.180, 71.760 |
| Unit cell angles | 90.00, 104.33, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.050 |
| R-factor | 0.1339 |
| Rwork | 0.127 |
| R-free | 0.16030 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.015 |
| RMSD bond angle | 0.036 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC (5.5.0110) |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 16.760 | 1.080 |
| High resolution limit [Å] | 1.050 | 1.050 |
| Rmerge | 0.053 | 0.413 |
| Number of reflections | 109951 | |
| <I/σ(I)> | 9.5 | 2 |
| Completeness [%] | 99.1 | 89 |
| Redundancy | 3.5 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 3 M ammonium sulfate, 50 mM Tris-HCl, 2 mM 4-(Hydroxymercuri)benzoate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
