1TTM
Human carbonic anhydrase II complexed with 667-coumate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX9.6 |
| Synchrotron site | SRS |
| Beamline | PX9.6 |
| Temperature [K] | 298 |
| Detector technology | CCD |
| Collection date | 2003-11-22 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.87 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.525, 72.522, 75.379 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.240 - 1.950 |
| R-factor | 0.18 |
| Rwork | 0.180 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ugg |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.300 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.020 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.108 | 0.108 |
| Number of reflections | 15254 | |
| <I/σ(I)> | 12.3 | 11.45 |
| Completeness [%] | 86.3 | 86.3 |
| Redundancy | 4.8 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 277 | 100 mM Tris-HCl, 1 mM ZnSO4, 2.45 M ammonium sulfate; 30 mM 2-mercaptoethanol, 0.5 mM 667-coumate , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
