4YXU
Human Carbonic Anhydrase II complexed with an inhibitor with a benzenesulfonamide group (4).
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-12-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.437, 41.741, 72.239 |
Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
Resolution | 41.129 - 1.080 |
R-factor | 0.1451 |
Rwork | 0.144 |
R-free | 0.16330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cni |
RMSD bond length | 0.005 |
RMSD bond angle | 1.100 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1492)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.150 |
High resolution limit [Å] | 1.080 | 1.080 |
Number of reflections | 103099 | |
<I/σ(I)> | 12.07 | 2.64 |
Completeness [%] | 98.0 | 95 |
Redundancy | 3.28 | 3.18 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 2.5 uL of the protein solution (10 mg/ml hCAII in 50 mM Tris pH 7.8) were mixed with 2.5 uL of the well solution (2.7 M (NH4)SO4, 100 mM Tris, pH 7.8, saturated with p-chloromercurybenzoicacid) and placed as a hanging drop. Crystals appeared after several days. The crystals were soaked in 3.0 M (NH4)SO4, 100 mM Tris, pH 7.8, saturated with the inhibitor, for 1 day. |