7OYN
Carbonic anhydrase II in complex with Hit3 (MH57)
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 | 42.230, 41.300, 72.220 |
Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
Resolution | 35.560 - 0.980 |
R-factor | 0.1212 |
Rwork | 0.121 |
R-free | 0.13630 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3po6 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.735 |
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] | 35.560 | 35.560 | 1.060 |
High resolution limit [Å] | 0.980 | 2.990 | 1.000 |
Rmerge | 0.038 | 0.028 | 0.491 |
Rmeas | 0.044 | 0.032 | 0.586 |
Number of reflections | 116713 | 4978 | 13123 |
<I/σ(I)> | 15.13 | 45.99 | 2 |
Completeness [%] | 89.5 | 98.7 | 62.4 |
Redundancy | 3.751 | 3.972 | 3.25 |
CC(1/2) | 0.999 | 0.999 | 0.760 |
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 |