6YKH
Metala-Carborane di-ethyl-sulfonamide (cis isomer) in complex with CA IX mimic
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 | 2017-04-25 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.722, 41.077, 71.391 |
Unit cell angles | 90.00, 103.68, 90.00 |
Refinement procedure
Resolution | 40.540 - 1.100 |
R-factor | 0.15 |
Rwork | 0.149 |
R-free | 0.18460 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ogp |
RMSD bond length | 0.014 |
RMSD bond angle | 1.726 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | FFT |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.540 | 40.540 | 1.170 |
High resolution limit [Å] | 1.100 | 3.290 | 1.100 |
Rmerge | 0.049 | 0.022 | 1.211 |
Rmeas | 0.059 | 0.026 | 1.473 |
Total number of observations | 287739 | ||
Number of reflections | 86448 | 3616 | 9601 |
<I/σ(I)> | 10.46 | 45.32 | 0.75 |
Completeness [%] | 90.4 | 97 | 62.5 |
Redundancy | 3.328 | 3.322 | 2.87 |
CC(1/2) | 0.999 | 0.999 | 0.337 |
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 |