4FU5
Carbonic Anhydrase II in complex with N-[(2Z)-1,3-oxazolidin-2-ylidene]sulfuric diamide
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 | 42.183, 41.532, 72.172 |
| Unit cell angles | 90.00, 104.23, 90.00 |
Refinement procedure
| Resolution | 30.000 - 0.980 |
| R-factor | 0.1237 |
| Rwork | 0.123 |
| R-free | 0.15040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fpt |
| 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 | 133357 | |
| <I/σ(I)> | 12.1 | 2.13 |
| Completeness [%] | 96.2 | 73 |
| Redundancy | 2.6 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 291 | 2.75 M AMMONIUMSULFATE, 0.15 mM P-CHLOROMERCURIBENZOIC ACID, 0.1 M TRIS, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
