5JQT
Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-02-25 |
Detector | RIGAKU SATURN 944 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.234, 41.104, 71.831 |
Unit cell angles | 90.00, 103.92, 90.00 |
Refinement procedure
Resolution | 69.720 - 1.360 |
R-factor | 0.1232 |
Rwork | 0.121 |
R-free | 0.16470 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1ca2 |
RMSD bond length | 0.018 |
RMSD bond angle | 2.277 |
Data reduction software | CrystalClear |
Data scaling software | SCALEPACK |
Phasing software | REFMAC (5.8.0073) |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.720 | 50.000 | 1.380 |
High resolution limit [Å] | 1.360 | 3.690 | 1.360 |
Rmerge | 0.050 | 0.040 | 0.292 |
Total number of observations | 183415 | ||
Number of reflections | 50126 | ||
<I/σ(I)> | 24.6 | ||
Completeness [%] | 97.4 | 99.6 | 79.1 |
Redundancy | 3.7 | 6.3 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 298 | 2.4 M SODIUM MALONATE |