4D2Y
Structure of rat neuronal nitric oxide synthase heme domain in complex with (1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
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 | 2014-08-25 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.852, 110.465, 164.192 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.840 - 1.981 |
R-factor | 0.1724 |
Rwork | 0.171 |
R-free | 0.20830 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.008 |
RMSD bond angle | 1.155 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.010 |
High resolution limit [Å] | 1.980 | 1.980 |
Rmerge | 0.090 | 1.000 |
Number of reflections | 65187 | |
<I/σ(I)> | 23 | 0.8 |
Completeness [%] | 97.9 | 94.7 |
Redundancy | 5 | 4.9 |
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 |