6Z04
Nido-carborane butyl-sulfonamide 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 | 2016-09-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.035, 41.345, 72.682 |
Unit cell angles | 90.00, 103.98, 90.00 |
Refinement procedure
Resolution | 40.790 - 1.050 |
R-factor | 0.1412 |
Rwork | 0.141 |
R-free | 0.15780 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ogp |
RMSD bond length | 0.012 |
RMSD bond angle | 1.629 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | FFT |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.790 | 40.790 | 1.110 |
High resolution limit [Å] | 1.050 | 3.130 | 1.050 |
Rmerge | 0.069 | 0.046 | 0.835 |
Rmeas | 0.082 | 0.054 | 1.010 |
Total number of observations | 363069 | ||
Number of reflections | 111433 | 4290 | 17369 |
<I/σ(I)> | 7.9 | 21.62 | 1.12 |
Completeness [%] | 97.8 | 97.1 | 94.6 |
Redundancy | 3.258 | 3.225 | 3.081 |
CC(1/2) | 0.997 | 0.996 | 0.467 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 50 mM Tris pH=7.8 1.6 M Natrium Citrate |