7CU2

CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE THAL IN COMPLEX WITH REDUCED FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	CMOS
Collection date	2018-12-21
Detector	BRUKER PHOTON 100
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	54.454, 119.311, 86.627
Unit cell angles	90.00, 104.37, 90.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.208
Rwork	0.205
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hy5
RMSD bond length	0.010
RMSD bond angle	1.441
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.540	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.067	0.174
Rmeas	0.074	0.202
Rpim	0.031	0.102
Total number of observations	204338	16125
Number of reflections	41354	4364
<I/σ(I)>	15	4.6
Completeness [%]	98.7	99.2
Redundancy	4.9	3.7
CC(1/2)	0.997	0.971

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	293	0.28-0.38M NaF, 23-31% w/v PEG 3350