3SBI
Crystal structure of human carbonic anhydrase isozyme II with 4-[(2-pyrimidinylsulfanyl)acetyl]benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X13 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-11-12 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8123 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.348, 41.314, 72.240 |
Unit cell angles | 90.00, 104.25, 90.00 |
Refinement procedure
Resolution | 20.660 - 1.400 |
R-factor | 0.138 |
Rwork | 0.133 |
R-free | 0.18300 |
Structure solution method | MR |
Starting model (for MR) | 3hlj |
RMSD bond length | 0.029 |
RMSD bond angle | 2.234 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.19) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.680 | 20.680 | 1.480 |
High resolution limit [Å] | 1.400 | 4.430 | 1.400 |
Rmerge | 0.043 | 0.018 | 0.344 |
Total number of observations | 8744 | 40332 | |
Number of reflections | 46467 | ||
<I/σ(I)> | 25.2 | 31.5 | 2 |
Completeness [%] | 97.1 | 98.1 | 95.7 |
Redundancy | 6 | 5.6 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 9 | 293 | 0.1M Na-bicine pH 9, 2M Na-malonate pH 7.55, VAPOR DIFFUSION, temperature 293K |