8Q7G
Human Carbonic Anhydrase I in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol pH 7.0
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 11.2C |
Synchrotron site | ELETTRA |
Beamline | 11.2C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-12-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.360, 71.640, 121.300 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.890 - 1.430 |
Rwork | 0.193 |
R-free | 0.21750 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.818 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.890 | 1.460 |
High resolution limit [Å] | 1.430 | 1.430 |
Rmerge | 0.068 | 0.946 |
Rmeas | 0.071 | 1.001 |
Number of reflections | 101912 | 7478 |
<I/σ(I)> | 16.04 | 2.31 |
Completeness [%] | 100.0 | 100 |
Redundancy | 11.2 | 9.4 |
CC(1/2) | 0.999 | 0.878 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0 |