7JU0

RebH Variant 0S, Tryptamine 7-halogenase with bound tryptamine

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	2016-08-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 62
Unit cell lengths	114.837, 114.837, 230.262
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.605 - 2.602
R-factor	0.1784
Rwork	0.177
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oa1
RMSD bond length	0.010
RMSD bond angle	1.065
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.10.1_2155)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.284	0.259	1.238
Rmeas	0.308	0.279	1.380
Rpim	0.116	0.103	0.599
Total number of observations	335697
Number of reflections	52474	5273	5219
<I/σ(I)>	5.4
Completeness [%]	99.7	98.7	100
Redundancy	6.4	6.8	5.1
CC(1/2)		0.932	0.624

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