6QFW
Human carbonic anhydrase II with bound IrCp* complex (cofactor 9) to generate an artificial transfer hydrogenase (ATHase)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-11-09 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.232, 41.441, 72.374 |
Unit cell angles | 90.00, 104.36, 90.00 |
Refinement procedure
Resolution | 40.950 - 1.200 |
R-factor | 0.163 |
Rwork | 0.162 |
R-free | 0.17840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zp9 |
RMSD bond length | 0.017 |
RMSD bond angle | 2.559 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.950 | 1.230 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.134 | 0.200 |
Number of reflections | 70789 | 5020 |
<I/σ(I)> | 13.5 | 7 |
Completeness [%] | 98.0 | 94.4 |
Redundancy | 9.3 | 6.4 |
CC(1/2) | 0.995 | 0.975 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 293 | 2.6 M ammonium sulfate, 50 mM Tris-H2SO4 |