2D1T

Crystal structure of the thermostable Japanese Firefly Luciferase red-color emission S286N mutant complexed with High-energy intermediate analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44B2
Synchrotron site	SPring-8
Beamline	BL44B2
Temperature [K]	90
Detector technology	CCD
Collection date	2002-03-15
Detector	MAR CCD 165 mm
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	57.468, 181.174, 52.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.450
R-factor	0.16527
Rwork	0.164
R-free	0.18195
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2d1s
RMSD bond length	0.010
RMSD bond angle	1.381
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.530
High resolution limit [Å]	1.450	1.450
Number of reflections	94838
<I/σ(I)>	6	1.9
Completeness [%]	97.6	95
Redundancy	6.9	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.8	293	PEG4000, Lithium chrolide, Magnesium chloride, HEPES, 5'-O-[N-(dehydroluciferyl)-sulfamoyl] adenosine, pH 7.8, VAPOR DIFFUSION, temperature 293K