7K6U
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-methylphenyl)ureido)ethylsulfonamido)benzenesulfonamide
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 | 2018-05-01 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9177 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.991, 41.293, 72.047 |
Unit cell angles | 90.00, 103.85, 90.00 |
Refinement procedure
Resolution | 23.318 - 1.605 |
R-factor | 0.1786 |
Rwork | 0.178 |
R-free | 0.19610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.427 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.10pre_2097) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 32.050 | 32.050 | 1.630 |
High resolution limit [Å] | 1.605 | 8.790 | 1.610 |
Rmerge | 0.059 | 0.027 | 0.515 |
Rmeas | 0.071 | 0.032 | 0.617 |
Rpim | 0.038 | 0.017 | 0.336 |
Total number of observations | 660 | 4886 | |
Number of reflections | 31486 | 208 | 1526 |
<I/σ(I)> | 13 | 35.6 | 2.3 |
Completeness [%] | 99.6 | 95.3 | 97.3 |
Redundancy | 3.3 | 3.2 | 3.2 |
CC(1/2) | 0.998 | 0.999 | 0.774 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 295 | 1.6M Sodium Citrate, 50mM Tris, pH 6.4 |