6ROE
Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-09-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.364, 41.401, 72.278 |
Unit cell angles | 90.00, 104.53, 90.00 |
Refinement procedure
Resolution | 35.631 - 0.939 |
R-factor | 0.1101 |
Rwork | 0.110 |
R-free | 0.11850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.969 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.401 | 1.000 |
High resolution limit [Å] | 0.939 | 0.940 |
Number of reflections | 152196 | 23134 |
<I/σ(I)> | 14.83 | 3.62 |
Completeness [%] | 96.5 | 91.5 |
Redundancy | 3.49 | 3.03 |
CC(1/2) | 0.999 | 0.954 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | Ammonium sulfate 2.7 M, TRIS 0.1 M, saturated with para-Chloromercuribenzoic acid |