6YO2
Meta-Carborane propyl-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 | 2017-09-07 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.971, 41.338, 72.742 |
Unit cell angles | 90.00, 103.75, 90.00 |
Refinement procedure
Resolution | 40.770 - 1.200 |
R-factor | 0.1457 |
Rwork | 0.145 |
R-free | 0.16440 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ogp |
RMSD bond length | 0.015 |
RMSD bond angle | 1.648 |
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] | 40.770 | 40.770 | 1.210 |
High resolution limit [Å] | 1.140 | 3.420 | 1.140 |
Rmerge | 0.043 | 0.026 | 1.028 |
Rmeas | 0.050 | 0.031 | 1.214 |
Total number of observations | 314887 | ||
Number of reflections | 85548 | 3300 | 13353 |
<I/σ(I)> | 13.41 | 42.98 | 0.93 |
Completeness [%] | 97.9 | 97.2 | 95 |
Redundancy | 3.681 | 3.633 | 3.446 |
CC(1/2) | 0.999 | 0.998 | 0.667 |
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 |