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 |
