5E2K
Crystal structure of human carbonic anhydrase II in complex with the 4-(3-aminophenyl)benzenesulfonamide inhibitor
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) | 0.980 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.430, 41.358, 72.063 |
Unit cell angles | 90.00, 104.35, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.400 |
R-factor | 0.1689 |
Rwork | 0.168 |
R-free | 0.19310 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4fik |
RMSD bond length | 0.007 |
RMSD bond angle | 1.236 |
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] | 69.820 | 1.490 | |
High resolution limit [Å] | 1.400 | 4.180 | 1.400 |
Rmerge | 0.066 | 0.030 | 0.477 |
Rmeas | 0.082 | 0.037 | 0.607 |
Total number of observations | 117553 | ||
Number of reflections | 45707 | 1674 | 7242 |
<I/σ(I)> | 10.14 | 29 | 1.92 |
Completeness [%] | 95.4 | 88.3 | 93.9 |
Redundancy | 2.57 | 2.48 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 296 | 1.5 M sodium citrate, Tris 50 mM |