6YZP
Carborane nido-hexyl-sulfonamide in complex with CA IX mimic
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-12 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.814, 41.074, 72.240 |
Unit cell angles | 90.00, 103.86, 90.00 |
Refinement procedure
Resolution | 40.600 - 1.350 |
R-factor | 0.1779 |
Rwork | 0.177 |
R-free | 0.19820 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6gxe |
RMSD bond length | 0.013 |
RMSD bond angle | 1.653 |
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] | 40.600 | 40.600 | 1.430 |
High resolution limit [Å] | 1.350 | 4.030 | 1.350 |
Rmerge | 0.076 | 0.033 | 1.134 |
Rmeas | 0.088 | 0.038 | 1.319 |
Total number of observations | 193685 | ||
Number of reflections | 51336 | 2051 | 8146 |
<I/σ(I)> | 9.25 | 37.57 | 1.07 |
Completeness [%] | 97.5 | 98.9 | 96.3 |
Redundancy | 3.773 | 3.832 | 3.789 |
CC(1/2) | 0.998 | 0.998 | 0.528 |
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 |