4UGQ
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N,N''-(((2S)-3-aminopropane-1,2-diyl)bis(oxymethanediylbenzene-3,1- diyl))dithiophene-2-carboximidamide
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 | 2013-02-02 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.830, 94.750, 63.370 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.944 - 1.850 |
R-factor | 0.1689 |
Rwork | 0.167 |
R-free | 0.20010 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3t |
RMSD bond length | 0.010 |
RMSD bond angle | 1.424 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.940 | 1.890 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.090 | 1.070 |
Number of reflections | 42211 | |
<I/σ(I)> | 8.7 | 1.9 |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 3.5 | 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 |