7SUY
Carbonic Anhydrase IX-mimic Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide
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 | 2018-06-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | .9775 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.959, 41.524, 71.707 |
Unit cell angles | 90.00, 103.80, 90.00 |
Refinement procedure
Resolution | 24.464 - 1.405 |
R-factor | 0.1664 |
Rwork | 0.165 |
R-free | 0.18730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4zao |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.000 | 32.000 | 1.430 |
High resolution limit [Å] | 1.405 | 7.570 | 1.405 |
Rmerge | 0.042 | 0.021 | 0.529 |
Rmeas | 0.050 | 0.025 | 0.645 |
Rpim | 0.027 | 0.013 | 0.363 |
Total number of observations | 1032 | 6390 | |
Number of reflections | 46321 | 326 | 2222 |
<I/σ(I)> | 18.8 | 56.7 | 2.2 |
Completeness [%] | 98.8 | 97.1 | 94.2 |
Redundancy | 3.3 | 3.2 | 2.9 |
CC(1/2) | 0.999 | 0.999 | 0.704 |
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 |