7JO1
Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butyramide
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 | 2017-11-08 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9775 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.612, 40.896, 71.332 |
Unit cell angles | 90.00, 103.91, 90.00 |
Refinement procedure
Resolution | 30.104 - 1.499 |
R-factor | 0.1838 |
Rwork | 0.182 |
R-free | 0.21310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.029 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 31.730 | 31.730 | 1.520 |
High resolution limit [Å] | 1.499 | 8.210 | 1.500 |
Rmerge | 0.055 | 0.024 | 0.581 |
Rmeas | 0.060 | 0.026 | 0.635 |
Rpim | 0.023 | 0.010 | 0.252 |
Total number of observations | 1602 | 10390 | |
Number of reflections | 34359 | 241 | 1719 |
<I/σ(I)> | 21.1 | 61.9 | 3.3 |
Completeness [%] | 91.6 | 96.3 | 92.2 |
Redundancy | 6.7 | 6.6 | 6 |
CC(1/2) | 0.999 | 1.000 | 0.904 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M Sodium Citrate, 50mM Tris |