7JNW
Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)isobutyramide
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 | 42.111, 41.050, 71.748 |
Unit cell angles | 90.00, 104.33, 90.00 |
Refinement procedure
Resolution | 30.437 - 1.292 |
R-factor | 0.1273 |
Rwork | 0.126 |
R-free | 0.15180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.010 |
RMSD bond angle | 2.017 |
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] | 30.440 | 30.440 | 1.310 |
High resolution limit [Å] | 1.290 | 7.080 | 1.290 |
Rmerge | 0.051 | 0.029 | 0.297 |
Rmeas | 0.057 | 0.033 | 0.397 |
Rpim | 0.025 | 0.015 | 0.262 |
Total number of observations | 258293 | 1825 | 2420 |
Number of reflections | 55919 | 392 | 1515 |
<I/σ(I)> | 18 | 44.8 | 2.5 |
Completeness [%] | 93.8 | 98.6 | 51.1 |
Redundancy | 4.6 | 4.7 | 1.6 |
CC(1/2) | 0.999 | 0.998 | 0.812 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6M Sodium Citrate, 50mM Tris |