7RNY
Carbonic Anhydrase II in complex with 3-ureido benzenesulfonamide derivative
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-01-13 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 1.194992 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.427, 41.271, 72.016 |
Unit cell angles | 90.00, 104.22, 90.00 |
Refinement procedure
Resolution | 35.530 - 1.290 |
R-factor | 0.1547 |
Rwork | 0.154 |
R-free | 0.17400 |
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] | 35.530 | 35.530 | 1.310 |
High resolution limit [Å] | 1.290 | 7.080 | 1.290 |
Rmerge | 0.055 | 0.040 | 0.208 |
Rmeas | 0.066 | 0.047 | 0.272 |
Rpim | 0.035 | 0.024 | 0.172 |
Total number of observations | 185645 | 1295 | 3142 |
Number of reflections | 57418 | 398 | 1403 |
<I/σ(I)> | 16 | 28.9 | 4.6 |
Completeness [%] | 94.6 | 98.6 | 47.2 |
Redundancy | 3.2 | 3.3 | 2.2 |
CC(1/2) | 0.998 | 0.997 | 0.924 |
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 |