4FRC
Carbonic Anhydrase II in complex with N'-sulfamoylpyrrolidine-1-carboximidamide
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 | 2011-12-11 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.179, 41.584, 72.296 |
Unit cell angles | 90.00, 104.20, 90.00 |
Refinement procedure
Resolution | 30.000 - 0.980 |
R-factor | 0.1229 |
Rwork | 0.123 |
R-free | 0.13910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3m14 |
RMSD bond length | 0.016 |
RMSD bond angle | 0.032 |
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] | 30.000 | 1.000 |
High resolution limit [Å] | 0.980 | 0.980 |
Number of reflections | 128536 | |
<I/σ(I)> | 2.6 | |
Completeness [%] | 92.4 | 53.7 |
Redundancy | 1.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 291 | 2.75 M (NH4)2SO4, 0.3 M NaCl, 0.15 mM p-chloromercurybenzoic acid 0.1 M Tris-HCl , pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |