6YZR
Carborane nido-butyl-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 | 2016-11-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.216, 41.374, 71.909 |
Unit cell angles | 90.00, 104.33, 90.00 |
Refinement procedure
Resolution | 40.900 - 1.200 |
R-factor | 0.1331 |
Rwork | 0.133 |
R-free | 0.16200 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4mdg |
RMSD bond length | 0.016 |
RMSD bond angle | 1.820 |
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] | 40.900 | 40.900 | 1.270 |
High resolution limit [Å] | 1.200 | 3.590 | 1.200 |
Rmerge | 0.047 | 0.023 | 0.521 |
Rmeas | 0.054 | 0.026 | 0.588 |
Total number of observations | 345758 | ||
Number of reflections | 74406 | 2873 | 11929 |
<I/σ(I)> | 15.24 | 53.87 | 2.48 |
Completeness [%] | 98.5 | 97.4 | 98.3 |
Redundancy | 4.647 | 4.583 | 4.594 |
CC(1/2) | 0.999 | 0.999 | 0.814 |
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 |