3RIX
1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-12-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 41 |
Unit cell lengths | 83.738, 83.738, 96.913 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.435 - 1.700 |
R-factor | 0.1913 |
Rwork | 0.190 |
R-free | 0.21790 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3ies |
RMSD bond length | 0.010 |
RMSD bond angle | 1.360 |
Data reduction software | XDS |
Data scaling software | SCALA (CCP4_3.3.16) |
Refinement software | PHENIX (dev_605) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 96.910 | 96.910 | 1.790 |
High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
Rmerge | 0.060 | 0.030 | 0.860 |
Total number of observations | 15694 | 73364 | |
Number of reflections | 73404 | ||
<I/σ(I)> | 18.7544 | 60.47 | 2.28 |
Completeness [%] | 100.0 | 99.93 | 100 |
Redundancy | 6.86 | 6.56 | 6.88 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8.5 | 277 | 25% (v/v) PEG 400, 20% (v/v) PEG 3350, 0.1 M MgCl2, 0.1 M Tris, pH 8.5, vapor diffusion, temperature 277K |