4FVO
Carbonic Anhydrase II in complex with N-[(2E)-3,4-dihydroquinazolin-2(1H)-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 | 42.139, 41.457, 72.169 |
| Unit cell angles | 90.00, 104.21, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.050 |
| R-factor | 0.1401 |
| Rwork | 0.140 |
| R-free | 0.17010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fpt |
| RMSD bond length | 0.016 |
| RMSD bond angle | 0.036 |
| 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 | 1.070 |
| High resolution limit [Å] | 1.050 | 1.050 |
| Number of reflections | 111025 | |
| <I/σ(I)> | 19.3 | 2 |
| Completeness [%] | 98.5 | 92.4 |
| Redundancy | 3 | 2.6 |
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-HCl, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
