5G0O
Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with 4-METHYL-6-(2-(5-(4-METHYLPIPERAZIN-1-YL) PYRIDIN-3-YL)ETHYL)PYRIDIN-2-AMINE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-04-04 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.700, 110.710, 164.170 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.312 - 1.850 |
R-factor | 0.1952 |
Rwork | 0.193 |
R-free | 0.23290 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.008 |
RMSD bond angle | 1.166 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.900 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.120 | 1.500 |
Number of reflections | 81212 | |
<I/σ(I)> | 7.1 | 0.7 |
Completeness [%] | 99.9 | 100 |
Redundancy | 5.1 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.8 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30UM SDS 5 MM GSH, pH 5.8 |