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 |