8Q6L
human Carbonic Anhydrase I in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol
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 | 2021-11-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9717 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.350, 71.410, 121.460 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.720 |
Rwork | 0.190 |
R-free | 0.23000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.653 |
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] | 50.000 | 1.760 |
High resolution limit [Å] | 1.720 | 1.720 |
Rmerge | 0.104 | 1.172 |
Rmeas | 0.108 | 1.235 |
Number of reflections | 58501 | 4171 |
<I/σ(I)> | 19.06 | 2.31 |
Completeness [%] | 99.6 | 97.3 |
Redundancy | 12.4 | 10.1 |
CC(1/2) | 0.999 | 0.833 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 296 | 28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0 |