6CJV
Carbonic anhydrase IX-mimic in complex with sucralose
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE F1 |
Synchrotron site | CHESS |
Beamline | F1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-06-16 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.820, 41.446, 71.740 |
Unit cell angles | 90.00, 103.97, 90.00 |
Refinement procedure
Resolution | 31.874 - 1.547 |
R-factor | 0.1628 |
Rwork | 0.162 |
R-free | 0.18540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.448 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 31.870 | 31.870 | 1.570 |
High resolution limit [Å] | 1.550 | 8.470 | 1.550 |
Rmerge | 0.049 | 0.022 | 0.588 |
Rmeas | 0.058 | 0.026 | 0.700 |
Rpim | 0.031 | 0.014 | 0.376 |
Total number of observations | 115616 | 753 | 5348 |
Number of reflections | 34898 | 228 | 1653 |
<I/σ(I)> | 14.6 | 44 | 2.2 |
Completeness [%] | 99.4 | 97.8 | 96.5 |
Redundancy | 3.3 | 3.3 | 3.2 |
CC(1/2) | 0.999 | 0.999 | 0.809 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M sodium citrate, 50mM Tris-HCl |