8BI9
Structure of a cyclic beta-hairpin peptide derived from neuronal nitric oxide synthase (T112W/T116E variant)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-16 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 42.739, 29.872, 58.940 |
Unit cell angles | 90.00, 108.59, 90.00 |
Refinement procedure
Resolution | 24.040 - 1.440 |
R-factor | 0.153394317432 |
Rwork | 0.152 |
R-free | 0.18341 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qav |
RMSD bond length | 0.005 |
RMSD bond angle | 0.862 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.930 | 1.460 |
High resolution limit [Å] | 1.440 | 1.440 |
Rmerge | 0.030 | 0.077 |
Number of reflections | 11979 | 1176 |
<I/σ(I)> | 26.2 | 10.8 |
Completeness [%] | 93.2 | 62.8 |
Redundancy | 3.6 | 3.1 |
CC(1/2) | 0.999 | 0.990 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 16% (v/v) tert-butanol, 0.1 M sodium citrate pH 3.9 |