7JNZ
Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
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 | 2017-12-10 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9775 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.999, 41.015, 71.536 |
Unit cell angles | 90.00, 104.47, 90.00 |
Refinement procedure
Resolution | 30.380 - 1.289 |
R-factor | 0.1553 |
Rwork | 0.153 |
R-free | 0.18930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.039 |
RMSD bond angle | 1.007 |
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] | 31.770 | 31.770 | 1.310 |
High resolution limit [Å] | 1.289 | 7.060 | 1.290 |
Rmerge | 0.058 | 0.034 | 0.617 |
Rmeas | 0.065 | 0.038 | 0.826 |
Rpim | 0.029 | 0.017 | 0.544 |
Total number of observations | 1767 | 2542 | |
Number of reflections | 57414 | 393 | 1786 |
<I/σ(I)> | 13.1 | 36.4 | 1 |
Completeness [%] | 96.1 | 98.4 | 60.1 |
Redundancy | 4.5 | 4.5 | 1.4 |
CC(1/2) | 0.999 | 0.998 | 0.529 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M Sodium Citrate, 50mM Tris |