6YZL
Closo-carborane methyl-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 | 2018-01-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918410 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.809, 41.201, 72.254 |
Unit cell angles | 90.00, 103.91, 90.00 |
Refinement procedure
Resolution | 40.580 - 1.200 |
R-factor | 0.1591 |
Rwork | 0.159 |
R-free | 0.17880 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ogp |
RMSD bond length | 0.011 |
RMSD bond angle | 1.638 |
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] | 40.580 | 40.580 | 1.270 |
High resolution limit [Å] | 1.200 | 3.590 | 1.200 |
Rmerge | 0.027 | 0.019 | 0.119 |
Rmeas | 0.032 | 0.022 | 0.141 |
Total number of observations | 218013 | ||
Number of reflections | 59147 | 2770 | 3674 |
<I/σ(I)> | 27.36 | 47.39 | 7.92 |
Completeness [%] | 78.9 | 94.7 | 30.6 |
Redundancy | 3.686 | 3.472 | 3.389 |
CC(1/2) | 0.999 | 0.999 | 0.982 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 50 mM Tris pH 7.8 1.6 Natrium Citrate |