6P00

RebH Variant 8F, Tryptamine 6-halogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 62
Unit cell lengths	115.975, 115.975, 229.508
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.168 - 2.249
R-factor	0.1718
Rwork	0.170
R-free	0.19980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oal
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.095	0.036	0.923
Rmeas	0.112	0.042	1.089
Rpim	0.059	0.022	0.572
Total number of observations	281688
Number of reflections	81936	8207	8208
<I/σ(I)>	7
Completeness [%]	99.4	98.5	99.8
Redundancy	3.4	3.5	3.5
CC(1/2)		0.998	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1.3M Na/K phosphate buffer, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K