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