7RNZ
Carbonic Anhydrase II in complex with 4-ureido benzenesulfonamide derivative
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 | 2018-11-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.977500 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.364, 41.357, 72.071 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 32.100 - 1.300 |
R-factor | 0.159 |
Rwork | 0.158 |
R-free | 0.18360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.100 | 32.100 | 1.320 |
High resolution limit [Å] | 1.300 | 7.110 | 1.300 |
Rmerge | 0.076 | 0.046 | 0.641 |
Rmeas | 0.083 | 0.050 | 0.725 |
Rpim | 0.032 | 0.020 | 0.326 |
Total number of observations | 379051 | 2353 | 11606 |
Number of reflections | 58865 | 398 | 2582 |
<I/σ(I)> | 13.1 | 32.7 | 2.1 |
Completeness [%] | 98.1 | 99 | 87.8 |
Redundancy | 6.4 | 5.9 | 4.5 |
CC(1/2) | 0.998 | 0.998 | 0.732 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 1.6 M sodium citrate, 50 mM tris base |