4E5D

2.2A resolution structure of a firefly luciferase-benzothiazole 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	CCD
Collection date	2009-03-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0000
Spacegroup name	P 41
Unit cell lengths	83.939, 83.939, 96.976
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.980 - 2.201
R-factor	0.1899
Rwork	0.188
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lci
RMSD bond length	0.013
RMSD bond angle	1.310
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (dev_892)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.132	0.458
Number of reflections	33216
<I/σ(I)>	8.989	1.85
Completeness [%]	97.3	83
Redundancy	4.8	3.7

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