5E2S
Crystal structure of human carbonic anhydrase II in complex with the 4-(2-iso-propylphenyl)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 | 42.251, 41.296, 71.923 |
Unit cell angles | 90.00, 104.34, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.500 |
R-factor | 0.1716 |
Rwork | 0.170 |
R-free | 0.19630 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4fik |
RMSD bond length | 0.008 |
RMSD bond angle | 1.315 |
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] | 32.000 | 1.590 | |
High resolution limit [Å] | 1.500 | 4.480 | 1.500 |
Rmerge | 0.062 | 0.025 | 0.485 |
Rmeas | 0.078 | 0.032 | 0.616 |
Total number of observations | 93496 | ||
Number of reflections | 36248 | 1472 | 4378 |
<I/σ(I)> | 12.41 | 34.18 | 1.81 |
Completeness [%] | 93.5 | 95.2 | 70.3 |
Redundancy | 2.6 | 2.04 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 296 | 1.5 M sodium citrate, Tris 50 mM |