3M04
Carbonic Anhydrase II in complex with novel sulfonamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2009-04-23 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.200, 41.900, 72.300 |
| Unit cell angles | 90.00, 104.20, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.400 |
| R-factor | 0.128 |
| R-free | 0.17000 |
| Structure solution method | AB INITIO |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.028 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Number of reflections | 46605 | |
| <I/σ(I)> | 12.1 | 3.6 |
| Completeness [%] | 96.2 | 75.4 |
| Redundancy | 1.9 | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 291 | 2.5 M ammonium sulfate 50 mM Tris 0.1 mM p-chloromercuribenzoic acid 1 mM Sulfonamide, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
