6YZK
Carborane closo-pentyl-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 | 2017-01-10 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.843, 41.249, 72.366 |
Unit cell angles | 90.00, 103.96, 90.00 |
Refinement procedure
Resolution | 35.110 - 0.990 |
R-factor | 0.1242 |
Rwork | 0.124 |
R-free | 0.14260 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6gxe |
RMSD bond length | 0.012 |
RMSD bond angle | 1.657 |
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] | 35.110 | 35.110 | 1.050 |
High resolution limit [Å] | 0.990 | 2.960 | 0.990 |
Rmerge | 0.032 | 0.022 | 0.454 |
Rmeas | 0.038 | 0.026 | 0.563 |
Total number of observations | 411670 | ||
Number of reflections | 116159 | 5086 | 10502 |
<I/σ(I)> | 17.22 | 48.06 | 1.58 |
Completeness [%] | 87.0 | 98.7 | 48.7 |
Redundancy | 3.544 | 3.718 | 2.471 |
CC(1/2) | 0.999 | 0.999 | 0.747 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 1.6 sodium citrate, 50 mM Tris-H2SO4 |