6YKC
Metala-Carborane di-ethyl-sulfonamide (trans 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 | 41.958, 41.210, 72.138 |
Unit cell angles | 90.00, 103.86, 90.00 |
Refinement procedure
Resolution | 39.570 - 1.200 |
R-factor | 0.1484 |
Rwork | 0.147 |
R-free | 0.17900 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ogp |
RMSD bond length | 0.016 |
RMSD bond angle | 1.722 |
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] | 39.570 | 39.570 | 1.270 |
High resolution limit [Å] | 1.200 | 3.580 | 1.200 |
Rmerge | 0.064 | 0.024 | 1.095 |
Rmeas | 0.077 | 0.028 | 1.364 |
Total number of observations | 232409 | ||
Number of reflections | 71539 | 2895 | 9463 |
<I/σ(I)> | 9.83 | 43.92 | 0.84 |
Completeness [%] | 95.1 | 98.5 | 78.4 |
Redundancy | 3.249 | 3.271 | 2.635 |
CC(1/2) | 0.999 | 0.999 | 0.413 |
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 |