4UGT
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N-(3-((pyrrolidin-3-yloxy)methyl)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 | 2014-01-11 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.710, 94.800, 62.050 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.918 - 2.030 |
R-factor | 0.1997 |
Rwork | 0.198 |
R-free | 0.23400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3t |
RMSD bond length | 0.003 |
RMSD bond angle | 1.004 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.920 | 2.080 |
High resolution limit [Å] | 2.030 | 2.030 |
Rmerge | 0.060 | 0.640 |
Number of reflections | 31320 | |
<I/σ(I)> | 11.8 | 1.6 |
Completeness [%] | 99.6 | 99.7 |
Redundancy | 3.9 | 3.9 |
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 |