4V3V
Structure of rat neuronal nitric oxide synthase heme domain in complex with N-(2-(1H-imidazol-1-yl)-4-pyrimidylmethyl)-3-(3- fluorophenyl)propan-1-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-12-01 |
Detector | DECTRIS PILATUS |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.746, 110.698, 164.384 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 91.990 - 2.060 |
R-factor | 0.2094 |
Rwork | 0.207 |
R-free | 0.26269 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.927 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.180 |
High resolution limit [Å] | 2.060 | 2.060 |
Rmerge | 0.110 | 1.500 |
Number of reflections | 58407 | |
<I/σ(I)> | 11 | 1.3 |
Completeness [%] | 99.2 | 98.4 |
Redundancy | 5.8 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.8 | 20-24% PEG3350 0.1M MES 10% ETHYLENE GLYCOL 140-200 MM AMMONIUM ACETATE 5 MM GSH 35UM SDS, pH 5.8 |