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 |