6YOL
Meta-Nidocarborane 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 | 2017-11-01 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.032, 41.443, 72.703 |
Unit cell angles | 90.00, 103.86, 90.00 |
Refinement procedure
Resolution | 35.740 - 1.150 |
R-factor | 0.1417 |
Rwork | 0.141 |
R-free | 0.17050 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5ogp |
RMSD bond length | 0.014 |
RMSD bond angle | 1.640 |
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] | 35.740 | 35.740 | 1.210 |
High resolution limit [Å] | 1.140 | 3.420 | 1.140 |
Rmerge | 0.058 | 0.035 | 1.022 |
Rmeas | 0.068 | 0.041 | 1.202 |
Total number of observations | 305485 | ||
Number of reflections | 82863 | 3326 | 11827 |
<I/σ(I)> | 9.74 | 31.17 | 1 |
Completeness [%] | 94.4 | 97.5 | 83.8 |
Redundancy | 3.687 | 3.55 | 3.497 |
CC(1/2) | 0.998 | 0.997 | 0.493 |
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 |