7OYM
Carbonic anhydrase II in complex with Hit2 (MH65)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-12 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.260, 41.270, 72.300 |
Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
Resolution | 40.930 - 0.980 |
R-factor | 0.136 |
Rwork | 0.136 |
R-free | 0.16020 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3po6 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.765 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | FFT |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.930 | 40.930 | 1.060 |
High resolution limit [Å] | 0.980 | 2.990 | 1.000 |
Rmerge | 0.048 | 0.041 | 0.481 |
Rmeas | 0.056 | 0.047 | 0.588 |
Number of reflections | 122587 | 5017 | 14875 |
<I/σ(I)> | 12.57 | 32.7 | 1.77 |
Completeness [%] | 93.8 | 99.4 | 70.8 |
Redundancy | 3.542 | 3.967 | 2.756 |
CC(1/2) | 0.998 | 0.997 | 0.799 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 1.6 M sodium citrate, 50 mM Tris-H2SO4 |