6AC3

Structure of a natural red emitting luciferase from Phrixothrix hirtus (P3121 crystal form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	119.100, 119.100, 351.402
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.850 - 3.600
R-factor	0.2088
Rwork	0.207
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6aaa
RMSD bond length	0.012
RMSD bond angle	1.647
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.850	3.780
High resolution limit [Å]	3.600	3.600
Rmerge	0.211	0.936
Rpim	0.144	0.633
Number of reflections	33877
<I/σ(I)>	6.5
Completeness [%]	99.1
Redundancy	5.5
CC(1/2)	0.985	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291.15	19 to 21% PEG 3350, 0.1M Bis-tris propane, pH 6.0 supplemented with 0.2M ammonium sulfate