8DJ9
Carbonic Anhydrase II in complex with Ibuprofen
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 | 2019-01-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.690, 41.711, 72.287 |
Unit cell angles | 90.00, 104.21, 90.00 |
Refinement procedure
Resolution | 35.840 - 1.540 |
R-factor | 0.1441 |
Rwork | 0.143 |
R-free | 0.16880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.900 | 1.595 |
High resolution limit [Å] | 1.540 | 1.540 |
Rmerge | 0.255 | 0.439 |
Rmeas | 0.301 | 0.544 |
Rpim | 0.159 | 0.315 |
Number of reflections | 35625 | 3017 |
<I/σ(I)> | 18.56 | 2.32 |
Completeness [%] | 96.8 | |
Redundancy | 3.4 | |
CC(1/2) | 0.854 | 0.911 |
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 pH 7.8 |