5SZ6
Carbonic anhydrase IX-mimic in complex with 4-(3-formylphenyl)-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 | CCD |
Collection date | 2016-05-21 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.020, 41.474, 72.229 |
Unit cell angles | 90.00, 103.77, 90.00 |
Refinement procedure
Resolution | 19.953 - 1.150 |
R-factor | 0.144 |
Rwork | 0.144 |
R-free | 0.15880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.318 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (dev_1839) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.953 | 1.180 |
High resolution limit [Å] | 1.150 | 1.150 |
Rmerge | 0.112 | 0.618 |
Number of reflections | 84634 | |
<I/σ(I)> | 3.5 | |
Completeness [%] | 98.8 | 99.5 |
Redundancy | 6.6 | 6 |
CC(1/2) | 0.877 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 1.6M Sodium Citrate, 50mM Tris pH 7.8 |