7LGK
Crystal structure of soluble guanylate cyclase activator runcaciguat (BAY 1101042) bound to nostoc H-NOX domain
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-09-14 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 21 3 |
Unit cell lengths | 123.990, 123.990, 123.990 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.840 - 2.200 |
R-factor | 0.1639 |
Rwork | 0.162 |
R-free | 0.20730 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4iam |
RMSD bond length | 0.027 |
RMSD bond angle | 2.437 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.840 | 2.330 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmeas | 0.140 | 1.970 |
Number of reflections | 32542 | 3000 |
<I/σ(I)> | 18.98 | |
Completeness [%] | 100.0 | |
Redundancy | 20 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M Tris pH 8.5, 12% glycerol, and 1.5 M ammonium sulfate |