5LL8
Human Carbonic Anhydrase II in complex with aliphatic Benzenesulfonamide inhibitor.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 113 |
Detector technology | PIXEL |
Collection date | 2015-10-06 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 1 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.280, 41.450, 71.980 |
Unit cell angles | 90.00, 104.22, 90.00 |
Refinement procedure
Resolution | 40.984 - 1.030 |
R-factor | 0.1208 |
Rwork | 0.120 |
R-free | 0.14320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.020 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.450 | 1.090 |
High resolution limit [Å] | 1.030 | 1.030 |
Rmerge | 0.389 | |
Number of reflections | 114562 | |
<I/σ(I)> | 13.1 | 2.3 |
Completeness [%] | 95.8 | 75.9 |
Redundancy | 3.8 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 2.0 uL of protein solution (10.5 mg/mL in 50 mM Tris pH=7.8) were mixed with 2.0 uL of the well solution (2.7 M (NH4)2SO4, 100 mM Tris, pH=7.8, saturated with PCMB) and placed as hanging drop. Crystals appeared after several days. The crystals were soaked in 3.0 M (NH4)2SO4, 100 mM Tris, pH=7.8, saturated with inhibitor) for 1 day. |