7OYR
Carbonic anhydrase II in complex with Hit3-t4 (MH181)
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 | 2019-10-04 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.272, 41.218, 72.483 |
Unit cell angles | 90.00, 104.51, 90.00 |
Refinement procedure
Resolution | 40.920 - 1.150 |
R-factor | 0.124 |
Rwork | 0.123 |
R-free | 0.15070 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3po6 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.719 |
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] | 40.920 | 40.920 | 1.220 |
High resolution limit [Å] | 1.150 | 3.430 | 1.150 |
Rmerge | 0.067 | 0.054 | 0.468 |
Rmeas | 0.079 | 0.063 | 0.578 |
Total number of observations | 272622 | ||
Number of reflections | 76454 | 3289 | 7345 |
<I/σ(I)> | 9.88 | 21.72 | 2.11 |
Completeness [%] | 88.5 | 97.9 | 52.9 |
Redundancy | 3.566 | 3.44 | 2.776 |
CC(1/2) | 0.996 | 0.994 | 0.783 |
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 |