4CX7
Structure of human iNOS heme domain in complex with (R)-6-(3-AMINO-2-(5-(2-(6-AMINO-4- METHYLPYRIDIN-2-YL)ETHYL)PYRIDIN-3-YL)PROPYL)-4- METHYLPYRIDIN-2-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 | 2013-07-29 |
Detector | DECTRIS PILATUS |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 189.223, 189.223, 232.773 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 146.830 - 3.160 |
R-factor | 0.17571 |
Rwork | 0.174 |
R-free | 0.21622 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1nsi |
RMSD bond length | 0.014 |
RMSD bond angle | 1.950 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.330 |
High resolution limit [Å] | 3.160 | 3.160 |
Rmerge | 0.230 | 1.500 |
Number of reflections | 72855 | |
<I/σ(I)> | 12.6 | 1.5 |
Completeness [%] | 99.8 | 98.9 |
Redundancy | 11.9 | 10.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6 | 1.3M AMMONIUM SULFATE, 50 MM NA CITRATE, PH5.0 30% GLYCEROL 5 MM GSH, pH 6.0 |