4KCQ
Structure of bovine endothelial nitric oxide synthase heme domain in complex with N-(4-(2-(ethyl(3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-03-31 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.127 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.745, 106.409, 156.680 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.330 - 2.030 |
R-factor | 0.18102 |
Rwork | 0.179 |
R-free | 0.22446 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1nse |
RMSD bond length | 0.013 |
RMSD bond angle | 1.630 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.070 |
High resolution limit [Å] | 2.030 | 2.030 |
Rmerge | 0.064 | 0.494 |
Number of reflections | 62254 | |
<I/σ(I)> | 26.9 | 2.6 |
Completeness [%] | 98.4 | 99.7 |
Redundancy | 3.9 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 18-22% PEG3350, 0.1 M cacodylate, 0.2 M magnesium acetate, 5 mM TCEP, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |