3V7X
Complex of human carbonic anhydrase II with N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
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) | 0.918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.140, 41.510, 71.840 |
| Unit cell angles | 90.00, 104.23, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.030 |
| R-factor | 0.1165 |
| Rwork | 0.117 |
| R-free | 0.14810 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3po6 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 0.035 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | REFMAC (5.5.0110) |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 15.470 | 1.060 |
| High resolution limit [Å] | 1.030 | 1.030 |
| Rmerge | 0.058 | 0.584 |
| Number of reflections | 117997 | |
| <I/σ(I)> | 9.8 | 2.3 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 3.7 | 3.4 |
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 |
