5NEA
Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(2-methyl-1,3-oxazol-5-yl)benzene-1-sulfonammide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM30A |
Synchrotron site | ESRF |
Beamline | BM30A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-04-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9798 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.380, 41.256, 72.071 |
Unit cell angles | 90.00, 104.45, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.300 |
R-factor | 0.1668 |
Rwork | 0.166 |
R-free | 0.18630 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4fik |
RMSD bond length | 0.007 |
RMSD bond angle | 1.296 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.380 |
High resolution limit [Å] | 1.300 | 3.890 | 1.300 |
Rmerge | 0.064 | 0.026 | 0.570 |
Rmeas | 0.078 | 0.032 | 0.709 |
Total number of observations | 168046 | ||
Number of reflections | 58311 | 2156 | 9234 |
<I/σ(I)> | 11.6 | 35.98 | 1.8 |
Completeness [%] | 98.2 | 92.8 | 96.7 |
Redundancy | 2.882 | 2.991 | 2.689 |
CC(1/2) | 0.998 | 0.998 | 0.625 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 296 | 1.6 M sodium citrate, Tris 50 mM |