4LP6
Crystal Structure of Human Carbonic Anhydrase II in complex with a quinoline oligoamide foldamer
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-06-15 |
Detector | MARRESEARCH |
Wavelength(s) | 0.873 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.960, 84.170, 76.700 |
Unit cell angles | 90.00, 97.18, 90.00 |
Refinement procedure
Resolution | 41.500 - 2.150 |
R-factor | 0.1942 |
Rwork | 0.191 |
R-free | 0.25330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.016 |
RMSD bond angle | 1.801 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.640 | 2.280 | |
High resolution limit [Å] | 2.150 | 6.390 | 2.150 |
Rmerge | 0.062 | 0.030 | 0.837 |
Number of reflections | 31709 | 1221 | 5017 |
<I/σ(I)> | 18 | 49.91 | 2.21 |
Completeness [%] | 99.6 | 97.6 | 98.2 |
Redundancy | 6.3 | 5.8 | 6.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.15 | 293 | ZnAc, NaCac, PEG 8000, NaN3, pH 7.15, VAPOR DIFFUSION, HANGING DROP, temperature 293K |