7K6X
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(3,5-dimethylphenyl)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 | 42.055, 41.479, 72.106 |
Unit cell angles | 90.00, 103.93, 90.00 |
Refinement procedure
Resolution | 32.059 - 1.760 |
R-factor | 0.1819 |
Rwork | 0.180 |
R-free | 0.22330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.327 |
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] | 32.060 | 32.060 | 1.790 |
High resolution limit [Å] | 1.760 | 8.970 | 1.760 |
Rmerge | 0.097 | 0.039 | 0.599 |
Rmeas | 0.100 | 0.041 | 0.624 |
Rpim | 0.027 | 0.011 | 0.172 |
Total number of observations | 325031 | 2639 | 17108 |
Number of reflections | 24162 | 205 | 1347 |
<I/σ(I)> | 19.8 | 51.8 | 4.3 |
Completeness [%] | 99.8 | 98.1 | 97.3 |
Redundancy | 13.5 | 12.9 | 12.7 |
CC(1/2) | 0.999 | 0.999 | 0.941 |
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 |