6P2V

RebH Variant 10S, Tryptamine 5-halogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 62
Unit cell lengths	115.160, 115.160, 230.171
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.735 - 2.553
R-factor	0.1729
Rwork	0.171
R-free	0.21030
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	2.640
High resolution limit [Å]	2.550	5.490	2.550
Rmerge	0.233	0.074	1.398
Rmeas	0.250	0.079	1.503
Rpim	0.091	0.028	0.548
Total number of observations	427490
Number of reflections	55848	5674	5525
<I/σ(I)>	4
Completeness [%]	100.0	100	100
Redundancy	7.7	7.7	7.6
CC(1/2)		0.997	0.669

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