6YZX
Carborane nido-hexyl-sulfonamide in complex with CA II
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
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 | 42.150, 41.340, 72.350 |
Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
Resolution | 35.600 - 1.100 |
R-factor | 0.1435 |
Rwork | 0.143 |
R-free | 0.16560 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4mdg |
RMSD bond length | 0.012 |
RMSD bond angle | 1.635 |
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] | 35.600 | 35.600 | 1.160 |
High resolution limit [Å] | 1.090 | 3.260 | 1.090 |
Rmerge | 0.051 | 0.028 | 0.931 |
Rmeas | 0.060 | 0.033 | 1.084 |
Total number of observations | 358193 | ||
Number of reflections | 93252 | 3821 | 12807 |
<I/σ(I)> | 10.93 | 45.07 | 1.18 |
Completeness [%] | 92.4 | 97.7 | 79 |
Redundancy | 3.841 | 3.889 | 3.731 |
CC(1/2) | 0.999 | 0.999 | 0.530 |
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 |