5VUI
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-Fluorophenyl)amino)methyl)quinolin-2-amine Dihydrochloride
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-11-09 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.810, 111.071, 164.750 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.424 - 2.060 |
R-factor | 0.2096 |
Rwork | 0.207 |
R-free | 0.25240 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.176 |
Data reduction software | iMOSFLM (7.1.0) |
Data scaling software | Aimless (0.5.8) |
Phasing software | REFMAC (5.8.0049) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 2.150 |
High resolution limit [Å] | 2.060 | 2.060 |
Rmerge | 0.181 | 2.799 |
Rpim | 0.131 | 2.064 |
Number of reflections | 58534 | 4451 |
<I/σ(I)> | 5.1 | 0.6 |
Completeness [%] | 98.2 | 97.4 |
Redundancy | 5 | 5.1 |
CC(1/2) | 0.991 | 0.206 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 30 uM SDS, 5 mM GSH |