6YZT
Closo-carborane propyl-sulfonamide in complex with CA II
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 | 2014-04-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9148 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.195, 41.496, 72.442 |
Unit cell angles | 90.00, 104.56, 90.00 |
Refinement procedure
Resolution | 40.840 - 1.050 |
R-factor | 0.1764 |
Rwork | 0.176 |
R-free | 0.20830 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3v7x |
RMSD bond length | 0.018 |
RMSD bond angle | 1.884 |
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] | 40.840 | 40.840 | 1.110 |
High resolution limit [Å] | 1.050 | 3.140 | 1.050 |
Rmerge | 0.082 | 0.041 | 1.541 |
Rmeas | 0.086 | 0.043 | 1.603 |
Total number of observations | 1385611 | ||
Number of reflections | 106801 | 4188 | 16728 |
<I/σ(I)> | 16.43 | 64.7 | 1.43 |
Completeness [%] | 94.5 | 95.6 | 91.8 |
Redundancy | 12.974 | 12.823 | 13.12 |
CC(1/2) | 0.999 | 0.999 | 0.722 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 50 mM Tris 1.6 M Natrium Citrate |