5N1S
Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(1H-Indol-2-yl)-benzenesulfonamide
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) | 0.979740 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.308, 41.379, 71.963 |
Unit cell angles | 90.00, 104.35, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.300 |
R-factor | 0.1565 |
Rwork | 0.155 |
R-free | 0.18050 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4fik |
RMSD bond length | 0.028 |
RMSD bond angle | 2.749 |
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 | 1.320 |
High resolution limit [Å] | 1.250 | 3.730 | 1.250 |
Rmerge | 0.057 | 0.027 | 0.461 |
Rmeas | 0.070 | 0.033 | 0.578 |
Total number of observations | 180261 | ||
Number of reflections | 63363 | 2539 | 8141 |
<I/σ(I)> | 11.86 | 32.48 | 1.97 |
Completeness [%] | 94.2 | 96.6 | 75.3 |
Redundancy | 2.845 | 2.86 | 2.322 |
CC(1/2) | 0.998 | 0.998 | 0.720 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 296 | 1.5 M sodium citrate, Tris 50 mM |