4UGU
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N'-(4-(((2S,4R)-4-(3-((C-thiophen-2-ylcarbonimidoyl)amino)phenoxy) pyrrolidin-2-yl)methoxy)phenyl)thiophene-2-carboximidamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-01-19 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.297, 95.013, 63.083 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.887 - 1.801 |
R-factor | 0.1576 |
Rwork | 0.156 |
R-free | 0.18760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3t |
RMSD bond length | 0.010 |
RMSD bond angle | 1.487 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.610 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.060 | 0.300 |
Number of reflections | 45321 | |
<I/σ(I)> | 16.7 | 3.5 |
Completeness [%] | 99.9 | 99.1 |
Redundancy | 5 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 60 MM BIS-TRIS METHANE, 40 MM CITRIC ACID, 20% PEG3350, 1.9% 1-PROPANOL, PH 7.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K |